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Chemical ID: 6464787
Chemical ID:
6464787
Name [?]:
4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1C)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C
InChi [?]:
InChI=1/C20H18N2O3S/c1-12-4-9-16(10-13(12)2)21-20-22(3)18(23)17(26-20)11-14-5-7-15(8-6-14)19(24)25/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,8,26,3,17,21,18,20,4,6,15,2,7,16,19,5,14,12,22,10,9,11,13,23,24,25/E:(5,6)(7,8)(24,25)/rA:26nCCCCCCCCNCNCOCCCCCCCCCOOSC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4209 |
Area: | 562.858 |
Solvation: | -2.65058 |
Coulombic: | -53.0847 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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