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Chemical ID: 4125024
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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