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Chemical ID: 7202182
Chemical ID:
7202182
Name [?]:
methyl 3-[4-oxo-5-(1H-pyridin-5-ylmethylene)-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc[nH+]c3)SC2=S
InChi [?]:
InChI=1/C17H12N2O3S2/c1-22-16(21)12-5-2-6-13(9-12)19-15(20)14(24-17(19)23)8-11-4-3-7-18-10-11/h2-10H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,18,17,6,8,19,15,10,21,16,5,9,14,12,3,23,20,11,13,4,2,24,22/rA:24nCOCOCCCCCCNCOCCCCCCN+CSCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s14;s11s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N2O3S2+ |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.0449 |
Area: | 547.102 |
Solvation: | -36.7225 |
Coulombic: | -27.7527 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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