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Chemical ID: 6616783
Chemical ID:
6616783
Name [?]:
3-[5-(2-furylmethylene)-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccco2)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C16H12N2O4S/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,9,18,16,8,10,20,6,19,15,7,5,3,21,13,14,2,4,22,23,11,12/E:(20,21)/rA:23nCNCOCCCCCCOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s5;s2s12;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26015 |
Area: | 502.0 |
Solvation: | -4.28984 |
Coulombic: | -56.0459 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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