1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C23H16F2N4O3S — CID 25227290

About 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25227290) has the molecular formula C23H16F2N4O3S and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 25227290
• Molecular Formula: C23H16F2N4O3S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.09
• IUPAC Name: 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4c(N)nsc4cc3F)c2cc1F
• InChI: InChI=1S/C23H16F2N4O3S/c1-10-5-13-17(7-15(10)24)29(9-11-6-14-18(8-16(11)25)33-28-21(14)26)20(23(31)32)19(13)12-3-2-4-27-22(12)30/h2-8H,9H2,1H3,(H2,26,28)(H,27,30)(H,31,32)
• InChIKey: RZHAZBVXLHMQES-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 114.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25227290) is 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4c(N)nsc4cc3F)c2cc1F.

What is the InChIKey of 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The InChIKey is RZHAZBVXLHMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3S/c1-10-5-13-17(7-15(10)24)29(9-11-6-14-18(8-16(11)25)33-28-21(14)26)20(23(31)32)19(13)12-3-2-4-27-22(12)30/h2-8H,9H2,1H3,(H2,26,28)(H,27,30)(H,31,32).

What are the key properties of 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25227290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).