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Chemical ID: 7143389
Chemical ID:
7143389
Name [?]:
2-(2,4-dimethoxyphenyl)amino-5-(3-pyridylmethylene)thiazol-4-one
SMILES [?]:
COc1ccc(c(c1)OC)NC2=NC(=O)C(=Cc3cccnc3)S2
InChi [?]:
InChI=1/C17H15N3O3S/c1-22-12-5-6-13(14(9-12)23-2)19-17-20-16(21)15(24-17)8-11-4-3-7-18-10-11/h3-10H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,20,19,4,5,21,17,8,23,18,3,6,7,16,14,12,22,11,13,15,2,9,24/rA:24nCOCCCCCCOCNCNCOCCCCCCNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92372 |
Area: | 538.323 |
Solvation: | -4.53437 |
Coulombic: | -47.6452 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.93 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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