2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide

C22H14BrClN4O3S — CID 71229743

IUPAC2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCn1c(=O)c2c(CNC(=O)c3cnc(Br)s3)c(=O)c3ccc(Cl)cc3n2c2ccccc21
InChIInChI=1S/C22H14BrClN4O3S/c1-27-14-4-2-3-5-15(14)28-16-8-11(24)6-7-12(16)19(29)13(18(28)21(27)31)9-25-20(30)17-10-26-22(23)32-17/h2-8,10H,9H2,1H3,(H,25,30)
InChIKeyBOQXSVMVZQCMLW-UHFFFAOYSA-N
MW529.80 g/mol
LogP4.11
Rot. Bonds3

About 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide

2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 71229743) has the molecular formula C22H14BrClN4O3S and a molecular weight of 529.80 g/mol. Its IUPAC name is 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID71229743
Molecular FormulaC22H14BrClN4O3S
Molecular Weight529.80 g/mol
Exact Mass527.97
IUPAC Name2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCn1c(=O)c2c(CNC(=O)c3cnc(Br)s3)c(=O)c3ccc(Cl)cc3n2c2ccccc21
InChIInChI=1S/C22H14BrClN4O3S/c1-27-14-4-2-3-5-15(14)28-16-8-11(24)6-7-12(16)19(29)13(18(28)21(27)31)9-25-20(30)17-10-26-22(23)32-17/h2-8,10H,9H2,1H3,(H,25,30)
InChIKeyBOQXSVMVZQCMLW-UHFFFAOYSA-N
XLogP4.11
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide (CID 71229743) is 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide is Cn1c(=O)c2c(CNC(=O)c3cnc(Br)s3)c(=O)c3ccc(Cl)cc3n2c2ccccc21.
What is the InChIKey of 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BOQXSVMVZQCMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN4O3S/c1-27-14-4-2-3-5-15(14)28-16-8-11(24)6-7-12(16)19(29)13(18(28)21(27)31)9-25-20(30)17-10-26-22(23)32-17/h2-8,10H,9H2,1H3,(H,25,30).
What are the key properties of 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide?
2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 529.80 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71229743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).