2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H6F2N2O2S2 — CID 171374286

IUPAC2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3cc(F)cc(F)c3s2)=N1
InChIInChI=1S/C11H6F2N2O2S2/c12-4-1-5(13)8-6(2-4)14-10(19-8)9-15-7(3-18-9)11(16)17/h1-2,7H,3H2,(H,16,17)
InChIKeyLAIQHXPPFANLIX-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.52
Rot. Bonds2

About 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374286) has the molecular formula C11H6F2N2O2S2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374286
Molecular FormulaC11H6F2N2O2S2
Molecular Weight300.31 g/mol
Exact Mass299.98
IUPAC Name2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2nc3cc(F)cc(F)c3s2)=N1
InChIInChI=1S/C11H6F2N2O2S2/c12-4-1-5(13)8-6(2-4)14-10(19-8)9-15-7(3-18-9)11(16)17/h1-2,7H,3H2,(H,16,17)
InChIKeyLAIQHXPPFANLIX-UHFFFAOYSA-N
XLogP2.52
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374286) is 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2nc3cc(F)cc(F)c3s2)=N1.
What is the InChIKey of 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is LAIQHXPPFANLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O2S2/c12-4-1-5(13)8-6(2-4)14-10(19-8)9-15-7(3-18-9)11(16)17/h1-2,7H,3H2,(H,16,17).
What are the key properties of 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).