2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid

C28H18ClFN6O3S — CID 149439206

About 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid

2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 149439206) has the molecular formula C28H18ClFN6O3S and a molecular weight of 573.01 g/mol. Its IUPAC name is 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 149439206
• Molecular Formula: C28H18ClFN6O3S
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.08
• IUPAC Name: 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(C(Cc3ccccc3)n3cc(F)c(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)sc2c1
• InChI: InChI=1S/C28H18ClFN6O3S/c29-18-7-9-23(36-15-31-33-34-36)20(12-18)19-13-26(37)35(14-21(19)30)24(10-16-4-2-1-3-5-16)27-32-22-8-6-17(28(38)39)11-25(22)40-27/h1-9,11-15,24H,10H2,(H,38,39)
• InChIKey: YVKJISKSUFWHTP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 115.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid (CID 149439206) is 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(C(Cc3ccccc3)n3cc(F)c(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)sc2c1.

What is the InChIKey of 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is YVKJISKSUFWHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClFN6O3S/c29-18-7-9-23(36-15-31-33-34-36)20(12-18)19-13-26(37)35(14-21(19)30)24(10-16-4-2-1-3-5-16)27-32-22-8-6-17(28(38)39)11-25(22)40-27/h1-9,11-15,24H,10H2,(H,38,39).

What are the key properties of 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid?

2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 573.01 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-fluoro-2-oxo-1-pyridinyl]-2-phenylethyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 149439206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).