2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C28H25F4N3O7S — CID 121420758

About 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 121420758) has the molecular formula C28H25F4N3O7S and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 121420758
• Molecular Formula: C28H25F4N3O7S
• Molecular Weight: 623.58 g/mol
• Exact Mass: 623.13
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cn1c(OC(F)(F)F)c(-c2noc(C3CC3)c2COC2CCC(O)(c3nc4c(F)cc(C(=O)O)cc4s3)CC2)ccc1=O
• InChI: InChI=1S/C28H25F4N3O7S/c1-35-20(36)5-4-16(24(35)41-28(30,31)32)21-17(23(42-34-21)13-2-3-13)12-40-15-6-8-27(39,9-7-15)26-33-22-18(29)10-14(25(37)38)11-19(22)43-26/h4-5,10-11,13,15,39H,2-3,6-9,12H2,1H3,(H,37,38)
• InChIKey: VZIGZQOIJLDUSS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 121420758) is 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is Cn1c(OC(F)(F)F)c(-c2noc(C3CC3)c2COC2CCC(O)(c3nc4c(F)cc(C(=O)O)cc4s3)CC2)ccc1=O.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is VZIGZQOIJLDUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O7S/c1-35-20(36)5-4-16(24(35)41-28(30,31)32)21-17(23(42-34-21)13-2-3-13)12-40-15-6-8-27(39,9-7-15)26-33-22-18(29)10-14(25(37)38)11-19(22)43-26/h4-5,10-11,13,15,39H,2-3,6-9,12H2,1H3,(H,37,38).

What are the key properties of 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 623.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 121420758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).