N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C24H18BrClN4O4S — CID 23804087

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23804087) has the molecular formula C24H18BrClN4O4S and a molecular weight of 573.86 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 23804087
• Molecular Formula: C24H18BrClN4O4S
• Molecular Weight: 573.86 g/mol
• Exact Mass: 571.99
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2nc3ccc(Br)cc3s2)C(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C24H18BrClN4O4S/c1-11-20(23(32)29-24-28-16-8-5-12(25)9-19(16)35-24)21(22-17(27-11)3-2-4-18(22)31)14-10-13(30(33)34)6-7-15(14)26/h5-10,21,27H,2-4H2,1H3,(H,28,29,32)
• InChIKey: IYZWFMTXTNNNQP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23804087) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2nc3ccc(Br)cc3s2)C(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is IYZWFMTXTNNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O4S/c1-11-20(23(32)29-24-28-16-8-5-12(25)9-19(16)35-24)21(22-17(27-11)3-2-4-18(22)31)14-10-13(30(33)34)6-7-15(14)26/h5-10,21,27H,2-4H2,1H3,(H,28,29,32).

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 573.86 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23804087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).