N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H18BrClN2O3S — CID 43836834

About N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 43836834) has the molecular formula C22H18BrClN2O3S and a molecular weight of 505.82 g/mol. Its IUPAC name is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
• PubChem CID: 43836834
• Molecular Formula: C22H18BrClN2O3S
• Molecular Weight: 505.82 g/mol
• Exact Mass: 503.99
• IUPAC Name: N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
• SMILES: Cc1nc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc1Cc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C22H18BrClN2O3S/c1-12-18(10-13-7-8-16(23)17(24)9-13)30-21(25-12)26-20(28)22(2)11-14-5-3-4-6-15(14)19(27)29-22/h3-9H,10-11H2,1-2H3,(H,25,26,28)
• InChIKey: OIIGPIYYOHGOHB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?

The IUPAC name of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 43836834) is N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

What is the SMILES notation for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?

The canonical SMILES for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1nc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc1Cc1ccc(Br)c(Cl)c1.

What is the InChIKey of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?

The InChIKey is OIIGPIYYOHGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O3S/c1-12-18(10-13-7-8-16(23)17(24)9-13)30-21(25-12)26-20(28)22(2)11-14-5-3-4-6-15(14)19(27)29-22/h3-9H,10-11H2,1-2H3,(H,25,26,28).

What are the key properties of N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 505.82 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 43836834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).