[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C29H26N4O4S — CID 23860525

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23860525) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• PubChem CID: 23860525
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C29H26N4O4S/c1-4-23(26(34)31-25-18(2)32(3)33(28(25)35)19-12-6-5-7-13-19)37-29(36)21-15-9-8-14-20(21)27-30-22-16-10-11-17-24(22)38-27/h5-17,23H,4H2,1-3H3,(H,31,34)
• InChIKey: RBRRHKPVKVIDGZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23860525) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The InChIKey is RBRRHKPVKVIDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-4-23(26(34)31-25-18(2)32(3)33(28(25)35)19-12-6-5-7-13-19)37-29(36)21-15-9-8-14-20(21)27-30-22-16-10-11-17-24(22)38-27/h5-17,23H,4H2,1-3H3,(H,31,34).

What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 526.62 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23860525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).