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Chemical ID: 7143470
Chemical ID:
7143470
Name [?]:
3-[5-[(3-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)Cl)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C17H10ClNO3S2/c18-12-5-1-3-10(7-12)8-14-15(20)19(17(23)24-14)13-6-2-4-11(9-13)16(21)22/h1-9H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,2,19,6,17,4,8,21,3,20,5,16,9,10,22,13,7,12,11,23,24,14,15/E:(21,22)/rA:24nCCCCCCClCCCONCSSCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClNO3S2 |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5851 |
Area: | 559.418 |
Solvation: | -2.4004 |
Coulombic: | -47.9982 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.851 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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