Chemical ID: 4125024

c1cc(sc1)C=C2C(=O)N(C(=S)S2)CCCCCC(=O)O
Chemical ID:
4125024
Name [?]:
6-[4-oxo-5-(2-thienylmethylene)-2-thioxo-thiazolidin-3-yl]hexanoic acid
SMILES [?]:
c1cc(sc1)C=C2C(=O)N(C(=S)S2)CCCCCC(=O)O
InChi [?]:
InChI=1/C14H15NO3S3/c16-12(17)6-2-1-3-7-15-13(18)11(21-14(15)19)9-10-5-4-8-20-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:16,17,15,1,2,18,14,5,6,3,7,19,8,11,10,20,21,9,12,4,13/E:(16,17)/rA:21nCCCSCCCCONCSSCCCCCCOO/rB:s1;d2;s3;d1s4;s3;w6;s7;d8;s8;s10;d11;s7s11;s10;s14;s15;s16;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15NO3S3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.6769
Area:545.148
Solvation:-2.95178
Coulombic:-45.0496
Bond Count [?]
All:22
Single:16
Double:6
Rotors:7
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:341.472
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.47
LogP (Chemaxon):2.99

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