Chemical ID: 6467841

CCN1C(=O)C(=Cc2ccc(c(c2)Cl)OC)SC1=Nc3ccc(cc3)OCC
Chemical ID:
6467841
Name [?]:
5-[(3-chloro-4-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-3-ethyl-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(c(c2)Cl)OC)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C21H21ClN2O3S/c1-4-24-20(25)19(13-14-6-11-18(26-3)17(22)12-14)28-21(24)23-15-7-9-16(10-8-15)27-5-2/h6-13H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,16,2,27,9,21,25,22,24,10,13,7,8,20,23,12,11,6,4,18,14,19,3,5,15,26,17/E:(7,8)(9,10)/rA:28nCCNCOCCCCCCCCClOCSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.9313
Area:616.614
Solvation:-4.48409
Coulombic:-39.8764
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:416.922
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.53
LogP (Chemaxon):5.3

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Descriptor Annotations

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