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Chemical ID: 7140844
Chemical ID:
7140844
Name [?]:
4-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-2-12-5-9-15(10-6-12)20-19-21-17(22)16(25-19)11-13-3-7-14(8-4-13)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,17,21,4,8,18,20,5,7,15,3,16,19,6,14,12,22,10,9,11,13,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/rA:25nCCCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3748 |
Area: | 563.684 |
Solvation: | -2.71733 |
Coulombic: | -57.6477 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.61 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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