Chemical ID: 6168859

CCC(C)N1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
Chemical ID:
6168859
Name [?]:
4-[(4-oxo-2-phenylimino-3-sec-butyl-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CCC(C)N1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C21H20N2O3S/c1-3-14(2)23-19(24)18(13-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,2,25,24,26,23,27,11,15,12,14,9,3,10,13,22,8,6,16,20,21,5,7,17,18,19/E:(5,6)(7,8)(9,10)(11,12)(25,26)/rA:27cCCCCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s8;s5s19;w20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.4142
Area:556.807
Solvation:-2.50597
Coulombic:-54.3211
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.09
LogP (Chemaxon):4.98

Name Annotations

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Descriptor Annotations

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