Chemical ID: 7140869

CCc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
Chemical ID:
7140869
Name [?]:
methyl 4-[[2-(2-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O3S/c1-3-14-6-4-5-7-16(14)21-20-22-18(23)17(26-20)12-13-8-10-15(11-9-13)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,2,5,6,4,7,17,21,18,20,15,16,3,19,8,14,12,22,10,9,11,13,23,24,26/E:(8,9)(10,11)/rA:26nCCCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O3S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.8879
Area:584.665
Solvation:-2.72873
Coulombic:-50.1115
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:366.435
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.72
LogP (Chemaxon):4.76

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Descriptor Annotations

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