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Chemical ID: 4331875
Chemical ID:
4331875
Name [?]:
N'-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-N,N-diethyl-benzene-1,4-diamine
SMILES [?]:
CCN(CC)c1ccc(cc1)Nc2nc(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H25N3O2S/c1-5-24(6-2)17-10-8-16(9-11-17)22-21-23-18(14-27-21)15-7-12-19(25-3)20(13-15)26-4/h7-14H,5-6H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,27,25,2,4,19,8,10,7,11,20,23,16,18,9,6,15,21,22,13,12,14,3,26,24,17/E:(1,2)(5,6)(8,9)(10,11)/rA:27nCCNCCCCCCCCNCNCCSCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0413 |
Area: | 615.587 |
Solvation: | -5.34837 |
Coulombic: | -38.5112 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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