Chemical ID: 4156579

CCOC(=O)c1cccc(c1)N2C(=O)C(=Cc3cccc(c3)Cl)SC2=S
Chemical ID:
4156579
Name [?]:
ethyl 3-[5-[(3-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)N2C(=O)C(=Cc3cccc(c3)Cl)SC2=S
InChi [?]:
InChI=1/C19H14ClNO3S2/c1-2-24-18(23)13-6-4-8-15(11-13)21-17(22)16(26-19(21)25)10-12-5-3-7-14(20)9-12/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,8,18,7,20,9,22,16,11,17,6,21,10,15,13,4,25,23,12,14,5,3,26,24/rA:26nCCOCOCCCCCCNCOCCCCCCCCClSCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s15;s12s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14ClNO3S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.8937
Area:612.657
Solvation:-2.42276
Coulombic:-40.4432
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:403.904
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.37
LogP (Chemaxon):4.9

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