6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid

C33H27N5O3S — CID 3012857

About 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid (PubChem CID 3012857) has the molecular formula C33H27N5O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid
• PubChem CID: 3012857
• Molecular Formula: C33H27N5O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.18
• IUPAC Name: 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid
• SMILES: Nc1cc2c(=O)c(C(=O)O)cn(-c3ccc(-c4ccccc4)cc3)c2cc1N1CCN(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C33H27N5O3S/c34-26-18-24-28(19-29(26)36-14-16-37(17-15-36)33-35-27-8-4-5-9-30(27)42-33)38(20-25(31(24)39)32(40)41)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13,18-20H,14-17,34H2,(H,40,41)
• InChIKey: XQMQYEPWBWPELP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid?

The IUPAC name of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid (CID 3012857) is 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid.

What is the SMILES notation for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid?

The canonical SMILES for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid is Nc1cc2c(=O)c(C(=O)O)cn(-c3ccc(-c4ccccc4)cc3)c2cc1N1CCN(c2nc3ccccc3s2)CC1.

What is the InChIKey of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid?

The InChIKey is XQMQYEPWBWPELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3S/c34-26-18-24-28(19-29(26)36-14-16-37(17-15-36)33-35-27-8-4-5-9-30(27)42-33)38(20-25(31(24)39)32(40)41)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-13,18-20H,14-17,34H2,(H,40,41).

What are the key properties of 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid?

6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid has a molecular weight of 573.68 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(4-phenylphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 3012857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).