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Chemical ID: 4144526
Chemical ID:
4144526
Name [?]:
3-[4-oxo-5-(3-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3cccnc3)SC2=S)C(=O)O
InChi [?]:
InChI=1/C16H10N2O3S2/c19-14-13(7-10-3-2-6-17-9-10)23-16(22)18(14)12-5-1-4-11(8-12)15(20)21/h1-9H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,14,13,2,6,15,11,4,17,12,3,5,10,8,21,19,16,7,9,22,23,20,18/E:(20,21)/rA:23nCCCCCCNCOCCCCCCNCSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s10;s7s18;d19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10N2O3S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93121 |
Area: | 522.151 |
Solvation: | -3.12256 |
Coulombic: | -50.5212 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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