Chemical ID: 7140878

Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C
Chemical ID:
7140878
Name [?]:
methyl 4-[[2-(2,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C
InChi [?]:
InChI=1/C20H18N2O3S/c1-12-4-5-13(2)16(10-12)21-20-22-18(23)17(26-20)11-14-6-8-15(9-7-14)19(24)25-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,24,3,4,16,20,17,19,7,14,2,5,15,18,6,13,11,21,9,8,10,12,22,23,25/E:(6,7)(8,9)/rA:26nCCCCCCCNCNCOCCCCCCCCCOOCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O3S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.8786
Area:584.355
Solvation:-2.73027
Coulombic:-49.5428
Bond Count [?]
All:28
Single:18
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:366.435
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.69
LogP (Chemaxon):4.83

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Descriptor Annotations

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