6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C23H18ClN5O6S — CID 86574756

About 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574756) has the molecular formula C23H18ClN5O6S and a molecular weight of 527.95 g/mol. Its IUPAC name is 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 86574756
• Molecular Formula: C23H18ClN5O6S
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.07
• IUPAC Name: 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1c2n(c3cc([N+](=O)[O-])c(N4CCC(n5c(=O)[nH]c6ccc(Cl)cc65)CC4)cc3c1=O)CS2
• InChI: InChI=1S/C23H18ClN5O6S/c24-11-1-2-14-16(7-11)28(23(33)25-14)12-3-5-26(6-4-12)17-8-13-15(9-18(17)29(34)35)27-10-36-21(27)19(20(13)30)22(31)32/h1-2,7-9,12H,3-6,10H2,(H,25,33)(H,31,32)
• InChIKey: ULVGMZKRHZBAFY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 143.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574756) is 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is O=C(O)c1c2n(c3cc([N+](=O)[O-])c(N4CCC(n5c(=O)[nH]c6ccc(Cl)cc65)CC4)cc3c1=O)CS2.

What is the InChIKey of 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is ULVGMZKRHZBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O6S/c24-11-1-2-14-16(7-11)28(23(33)25-14)12-3-5-26(6-4-12)17-8-13-15(9-18(17)29(34)35)27-10-36-21(27)19(20(13)30)22(31)32/h1-2,7-9,12H,3-6,10H2,(H,25,33)(H,31,32).

What are the key properties of 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 527.95 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).