Chemical ID: 6464669

CN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=Nc3ccc(cc3)C(=O)O
Chemical ID:
6464669
Name [?]:
4-[5-[(3,4-dimethoxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C20H18N2O5S/c1-22-18(23)17(11-12-4-9-15(26-2)16(10-12)27-3)28-20(22)21-14-7-5-13(6-8-14)19(24)25/h4-11H,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,16,14,8,22,24,21,25,9,12,6,7,23,20,10,11,5,3,26,18,19,2,4,27,28,15,13,17/E:(5,6)(7,8)(24,25)/rA:28nCNCOCCCCCCCCOCOCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;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:8.58338
Area:595.611
Solvation:-6.30689
Coulombic:-65.5235
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:2.41
LogP (Chemaxon):3.45

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Descriptor Annotations

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