Chemical ID: 4379174

COC(=O)c1ccc(cc1)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
Chemical ID:
4379174
Name [?]:
methyl 4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C18H12ClNO4S/c1-24-17(22)12-7-5-11(6-8-12)9-15-16(21)20(18(23)25-15)14-4-2-3-13(19)10-14/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,7,9,6,10,11,24,8,5,23,19,12,13,3,16,25,15,14,4,17,2,18/E:(5,6)(7,8)/rA:25nCOCOCCCCCCCCCONCOSCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12ClNO4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9547
Area:568.745
Solvation:-3.26387
Coulombic:-48.963
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:373.811
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.7
LogP (Chemaxon):3.82

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