Chemical ID: 4155334

CCc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC
Chemical ID:
4155334
Name [?]:
methyl 4-[5-[(4-ethylphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H17NO3S2/c1-3-13-4-6-14(7-5-13)12-17-18(22)21(20(25)26-17)16-10-8-15(9-11-16)19(23)24-2/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,4,8,5,7,19,21,18,22,9,3,6,20,17,10,11,23,14,13,12,24,25,15,16/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCCCCCCCCCONCSSCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17NO3S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.3475
Area:596.277
Solvation:-2.55938
Coulombic:-40.1203
Bond Count [?]
All:28
Single:18
Double:10
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:383.486
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.23
LogP (Chemaxon):4.9

Name Annotations

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Descriptor Annotations

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