6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid

C30H31FN4O5S — CID 146312836

About 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid

6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid (PubChem CID 146312836) has the molecular formula C30H31FN4O5S and a molecular weight of 578.67 g/mol. Its IUPAC name is 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid
• PubChem CID: 146312836
• Molecular Formula: C30H31FN4O5S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.20
• IUPAC Name: 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid
• SMILES: COC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CC(OC(C)C)C5)sc4c3)cc2F)C1
• InChI: InChI=1S/C30H31FN4O5S/c1-17(2)40-21-14-34(15-21)30-32-24-6-5-19(11-28(24)41-30)35-16-22(29(37)38)27(36)12-26(35)18-4-7-25(23(31)10-18)33-9-8-20(13-33)39-3/h4-7,10-12,16-17,20-21H,8-9,13-15H2,1-3H3,(H,37,38)
• InChIKey: RTSXUIJKMAHDJP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid (CID 146312836) is 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid is COC1CCN(c2ccc(-c3cc(=O)c(C(=O)O)cn3-c3ccc4nc(N5CC(OC(C)C)C5)sc4c3)cc2F)C1.

What is the InChIKey of 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid?

The InChIKey is RTSXUIJKMAHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5S/c1-17(2)40-21-14-34(15-21)30-32-24-6-5-19(11-28(24)41-30)35-16-22(29(37)38)27(36)12-26(35)18-4-7-25(23(31)10-18)33-9-8-20(13-33)39-3/h4-7,10-12,16-17,20-21H,8-9,13-15H2,1-3H3,(H,37,38).

What are the key properties of 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid?

6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-4-oxo-1-[2-(3-propan-2-yloxyazetidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).