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Chemical ID: 4846841
Chemical ID:
4846841
Name [?]:
3-[3-methyl-4-oxo-5-(p-tolylmethylene)thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)N(C(=Nc3cccc(c3)C(=O)O)S2)C
InChi [?]:
InChI=1/C19H16N2O3S/c1-12-6-8-13(9-7-12)10-16-17(22)21(2)19(25-16)20-15-5-3-4-14(11-15)18(23)24/h3-11H,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,17,18,16,3,7,4,6,8,20,2,5,19,15,9,10,21,13,14,12,11,22,23,24/E:(6,7)(8,9)(23,24)/rA:25nCCCCCCCCCCONCNCCCCCCCOOSC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s9s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7295 |
Area: | 543.117 |
Solvation: | -2.8484 |
Coulombic: | -52.7691 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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