3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid

C26H23N5O3S — CID 23134788

About 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid

3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid (PubChem CID 23134788) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid
• PubChem CID: 23134788
• Molecular Formula: C26H23N5O3S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid
• SMILES: CCCC1Sc2ccc(C(=O)O)cc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C26H23N5O3S/c1-2-5-23-25(32)31(21-14-18(26(33)34)12-13-22(21)35-23)15-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-27-29-30-28-24/h3-4,6-14,23H,2,5,15H2,1H3,(H,33,34)(H,27,28,29,30)
• InChIKey: JSFJBGJGSLAUMJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid?

The IUPAC name of 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid (CID 23134788) is 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid.

What is the SMILES notation for 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid?

The canonical SMILES for 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid is CCCC1Sc2ccc(C(=O)O)cc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.

What is the InChIKey of 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid?

The InChIKey is JSFJBGJGSLAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-2-5-23-25(32)31(21-14-18(26(33)34)12-13-22(21)35-23)15-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-27-29-30-28-24/h3-4,6-14,23H,2,5,15H2,1H3,(H,33,34)(H,27,28,29,30).

What are the key properties of 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid?

3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 23134788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).