Chemical ID: 7135953

COc1cccc(c1)C=C2C(=O)N(C(=S)S2)CCCC(=O)OC
Chemical ID:
7135953
Name [?]:
methyl 4-[5-[(3-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoate
SMILES [?]:
COc1cccc(c1)C=C2C(=O)N(C(=S)S2)CCCC(=O)OC
InChi [?]:
InChI=1/C16H17NO4S2/c1-20-12-6-3-5-11(9-12)10-13-15(19)17(16(22)23-13)8-4-7-14(18)21-2/h3,5-6,9-10H,4,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,5,18,6,4,19,17,8,9,7,3,10,20,11,14,13,21,12,2,22,15,16/rA:23nCOCCCCCCCCCONCSSCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;s18;s19;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17NO4S2
All Atoms:40
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.064
Area:567.206
Solvation:-4.11619
Coulombic:-43.9627
Bond Count [?]
All:24
Single:17
Double:7
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:351.443
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.96
LogP (Chemaxon):2.56

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