Chemical ID: 4453964

Cc1c(cccc1Cl)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
Chemical ID:
4453964
Name [?]:
methyl 4-[[2-(3-chloro-2-methyl-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1c(cccc1Cl)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-11-14(20)4-3-5-15(11)21-19-22-17(23)16(26-19)10-12-6-8-13(9-7-12)18(24)25-2/h3-10H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,5,6,4,17,21,18,20,15,2,16,19,7,3,14,12,22,10,8,9,11,13,23,24,26/E:(6,7)(8,9)/rA:26nCCCCCCCClNCNCOCCCCCCCCCOOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15ClN2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.1373
Area:595.704
Solvation:-2.75527
Coulombic:-49.6529
Bond Count [?]
All:28
Single:18
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:386.853
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.88
LogP (Chemaxon):4.88

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Descriptor Annotations

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