Chemical ID: 5541482

CCCCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
Chemical ID:
5541482
Name [?]:
4-[(3-butyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CCCCN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C21H20N2O3S/c1-2-3-13-23-19(24)18(14-15-9-11-16(12-10-15)20(25)26)27-21(23)22-17-7-5-4-6-8-17/h4-12,14H,2-3,13H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,25,24,26,23,27,11,15,12,14,4,9,10,13,22,8,6,16,20,21,5,7,17,18,19/E:(5,6)(7,8)(9,10)(11,12)(25,26)/rA:27nCCCCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;s3;s4;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:0
ZAP Information [?]
Total:11.7525
Area:576.535
Solvation:-2.66091
Coulombic:-54.492
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.2
LogP (Chemaxon):4.96

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Descriptor Annotations

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