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Chemical ID: 6464653
Chemical ID:
6464653
Name [?]:
3-[5-[(2,4-dimethoxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2OC)OC)SC1=Nc3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C20H18N2O5S/c1-22-18(23)17(10-12-7-8-15(26-2)11-16(12)27-3)28-20(22)21-14-6-4-5-13(9-14)19(24)25/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,14,22,23,21,8,9,25,6,11,7,24,20,10,12,5,3,26,18,19,2,4,27,28,15,13,17/E:(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;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8074 |
Area: | 593.543 |
Solvation: | -5.03117 |
Coulombic: | -66.0674 |
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): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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