Chemical ID: 6469294

CCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3cc(ccc3C)C
Chemical ID:
6469294
Name [?]:
4-[[2-(2,5-dimethylphenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3cc(ccc3C)C
InChi [?]:
InChI=1/C21H20N2O3S/c1-4-23-19(24)18(12-15-7-9-16(10-8-15)20(25)26)27-21(23)22-17-11-13(2)5-6-14(17)3/h5-12H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,2,23,24,9,13,10,12,21,7,22,25,8,11,20,6,4,14,18,19,3,5,15,16,17/E:(7,8)(9,10)(25,26)/rA:27nCCNCOCCCCCCCCCOOSCNCCCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.6492
Area:570.702
Solvation:-2.61837
Coulombic:-53.5192
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.93
LogP (Chemaxon):4.87

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Descriptor Annotations

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