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Chemical ID: 4854070
Chemical ID:
4854070
Name [?]:
3-(5-benzylidene-3-methyl-4-oxo-thiazolidin-2-ylidene)aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccccc2)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C18H14N2O3S/c1-20-16(21)15(10-12-6-3-2-4-7-12)24-18(20)19-14-9-5-8-13(11-14)17(22)23/h2-11H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,18,8,12,19,17,6,21,7,20,16,5,3,22,14,15,2,4,23,24,13/E:(3,4)(6,7)(22,23)/rA:24nCNCOCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s5;s2s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2194 |
Area: | 522.231 |
Solvation: | -2.83636 |
Coulombic: | -53.0204 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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