2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide

C23H18BrClN4O3S — CID 71208548

IUPAC2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1c(CNC(=O)c2cnc(Br)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C23H18BrClN4O3S/c1-28(2)22(32)19-16(11-26-21(31)18-12-27-23(24)33-18)20(30)15-9-8-13(25)10-17(15)29(19)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,26,31)
InChIKeyNPVMAWJKXOKCLD-UHFFFAOYSA-N
MW545.85 g/mol
LogP4.49
Rot. Bonds5

About 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide

2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 71208548) has the molecular formula C23H18BrClN4O3S and a molecular weight of 545.85 g/mol. Its IUPAC name is 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID71208548
Molecular FormulaC23H18BrClN4O3S
Molecular Weight545.85 g/mol
Exact Mass544.00
IUPAC Name2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCN(C)C(=O)c1c(CNC(=O)c2cnc(Br)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C23H18BrClN4O3S/c1-28(2)22(32)19-16(11-26-21(31)18-12-27-23(24)33-18)20(30)15-9-8-13(25)10-17(15)29(19)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,26,31)
InChIKeyNPVMAWJKXOKCLD-UHFFFAOYSA-N
XLogP4.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide (CID 71208548) is 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide is CN(C)C(=O)c1c(CNC(=O)c2cnc(Br)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NPVMAWJKXOKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN4O3S/c1-28(2)22(32)19-16(11-26-21(31)18-12-27-23(24)33-18)20(30)15-9-8-13(25)10-17(15)29(19)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,26,31).
What are the key properties of 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 545.85 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[7-chloro-2-(dimethylcarbamoyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71208548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).