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Chemical ID: 7975256
Chemical ID:
7975256
Name [?]:
2-[2-[2-(2-morpholinoethoxy)-1-naphthyl]thiazol-4-yl]acetic acid
SMILES [?]:
c1ccc2c(c1)ccc(c2c3nc(cs3)CC(=O)O)OCCN4CCOCC4
InChi [?]:
InChI=1/C21H22N2O4S/c24-19(25)13-16-14-28-21(22-16)20-17-4-2-1-3-15(17)5-6-18(20)27-12-9-23-7-10-26-11-8-23/h1-6,14H,7-13H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,8,24,28,22,25,27,21,16,14,5,13,4,9,17,10,11,12,23,18,19,26,20,15/E:(7,8)(10,11)(24,25)/rA:28nCCCCCCCCCCCNCCSCCOOOCCNCCOCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s17;s9;s20;s21;s22;s23;s24;s25;s26;s23s27;/rC:-.0158,1.3545,-.1662;1.1689,2.0871,-.1748;2.3789,1.4622,-.1331;2.4361,.0625,-.0807;1.2328,-.6841,-.072;.0024,-.0059,-.116;1.2863,-2.0884,-.0195;2.4876,-2.7268,.0231;3.6849,-2.011,.0158;3.6766,-.6203,-.0359;4.9435,.1334,-.0435;5.3234,1.1347,-.8276;6.5027,1.6951,-.6923;7.3587,1.2501,.265;6.3792,-.0498,1.0063;6.907,2.8301,-1.5975;6.7711,2.399,-3.0351;6.3854,1.2844,-3.2977;7.0785,3.2532,-4.0239;4.8678,-2.6763,.0595;4.5562,-4.0701,.1061;5.8526,-4.8811,.1571;6.558,-4.5983,1.4142;5.8503,-5.3342,2.4701;6.6313,-5.2257,3.7804;7.911,-5.8401,3.631;8.6198,-5.1012,2.6365;7.8899,-5.2065,1.2969;
Chemical Details
Atom Count
Formula: | C21H22N2O4S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5345 |
Area: | 605.442 |
Solvation: | -6.60155 |
Coulombic: | -50.9917 |
Bond Count [?]
All: | 53 |
Single: | 45 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.51 |
LogP (Chemaxon): | -0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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