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Chemical ID: 7970180
Chemical ID:
7970180
Name [?]:
2-[(2-ethoxy-3-methoxy-phenyl)methylcarbamoylmethyl]-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CCOc1c(cccc1OC)CNC(=O)Cc2nc(c(s2)C(=O)O)C
InChi [?]:
InChI=1/C17H20N2O5S/c1-4-24-15-11(6-5-7-12(15)23-3)9-18-13(20)8-14-19-10(2)16(25-14)17(21)22/h5-7H,4,8-9H2,1-3H3,(H,18,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,11,2,7,6,8,16,12,19,5,9,14,17,4,20,22,13,18,15,23,24,10,3,21/E:(21,22)/rA:25nCCOCCCCCCOCCNCOCCNCCSCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s5;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s20;d22;s22;s19;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.3386,-.4987,.0122;-1.2568,-1.8561,.0041;-1.2207,-2.5424,-1.1991;-1.137,-3.9223,-1.2056;-1.0897,-4.6206,-.0133;-1.1258,-3.9421,1.1906;-1.2033,-2.5586,1.2041;-1.2385,-1.8896,2.3876;-1.1811,-2.8749,3.4209;-1.2731,-1.7846,-2.5007;.0556,-1.2495,-2.808;.2495,-.5316,-3.9321;-.6761,-.3285,-4.6891;1.6162,.0189,-4.2482;1.5638,.7767,-5.5498;1.3116,2.0534,-5.7499;1.3011,2.5742,-6.9497;1.5668,1.7322,-8.0205;1.8284,.1869,-7.1614;1.6225,2.0285,-9.4542;1.4167,3.1599,-9.8497;1.9021,1.0464,-10.3354;1.0102,4.0376,-7.1619;
Chemical Details
Atom Count
Formula: | C17H20N2O5S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14478 |
Area: | 578.975 |
Solvation: | -6.3296 |
Coulombic: | -66.3565 |
Bond Count [?]
All: | 46 |
Single: | 39 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 364.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.89 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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