Chemical ID: 4103897

COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3Cl)S2
Chemical ID:
4103897
Name [?]:
methyl 4-[[2-(2-chlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3Cl)S2
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-24-17(23)12-8-6-11(7-9-12)10-15-16(22)21-18(25-15)20-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,7,9,6,10,11,8,5,23,18,12,13,3,16,24,17,15,14,4,2,25/E:(6,7)(8,9)/rA:25nCOCOCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.5069
Area:575.643
Solvation:-2.88421
Coulombic:-49.9364
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:372.826
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.65
LogP (Chemaxon):4.42

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