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Chemical ID: 6699932
Chemical ID:
6699932
Name [?]:
2-(2-thienyl)-4,5-dihydro-2H-thiazole-4-carboxylate
SMILES [?]:
c1cc(sc1)C2[NH2+]C(CS2)C(=O)[O-]
InChi [?]:
InChI=1/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,9,8,3,6,11,7,12,13,4,10/E:(10,11)/rA:13cCCCSCCN+CCSCOO-/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s6s9;s8;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9NO2S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -21.9318 |
Area: | 367.874 |
Solvation: | -31.1287 |
Coulombic: | -12.1256 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 215.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.11 |
LogP (Chemaxon): | -0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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