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Chemical ID: 6466991
Chemical ID:
6466991
Name [?]:
4-[5-[(2,4-dimethoxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2OC)OC)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H18N2O5S/c1-22-18(23)17(10-13-6-9-15(26-2)11-16(13)27-3)28-20(22)21-14-7-4-12(5-8-14)19(24)25/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,14,22,24,8,21,25,9,6,11,23,7,20,10,12,5,3,26,18,19,2,4,27,28,15,13,17/E:(4,5)(7,8)(24,25)/rA:28nCNCOCCCCCCCCOCOCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82272 |
Area: | 592.998 |
Solvation: | -5.00222 |
Coulombic: | -66.152 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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