[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C24H24N4O4S — CID 42969491

About [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 42969491) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
• PubChem CID: 42969491
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
• SMILES: CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)n(-c2ccccc2)n1
• InChI: InChI=1S/C24H24N4O4S/c1-24(2,3)19-12-20(28(27-19)16-7-5-4-6-8-16)26-21(29)13-32-23(31)15-9-10-18-17(11-15)25-22(30)14-33-18/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: GMDSIHWIOMXTEC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The IUPAC name of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 42969491) is [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

What is the SMILES notation for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The canonical SMILES for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)n(-c2ccccc2)n1.

What is the InChIKey of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

The InChIKey is GMDSIHWIOMXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-24(2,3)19-12-20(28(27-19)16-7-5-4-6-8-16)26-21(29)13-32-23(31)15-9-10-18-17(11-15)25-22(30)14-33-18/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,29).

What are the key properties of [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 42969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).