1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide

C23H20N2O3S — CID 4908129

About 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide

1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide (PubChem CID 4908129) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide.

Molecular Properties

• Compound Name: 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide
• PubChem CID: 4908129
• Molecular Formula: C23H20N2O3S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.12
• IUPAC Name: 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide
• SMILES: CC(C)c1ccc(Cc2cnc(NC(=O)c3cc4ccccc4c(=O)o3)s2)cc1
• InChI: InChI=1S/C23H20N2O3S/c1-14(2)16-9-7-15(8-10-16)11-18-13-24-23(29-18)25-21(26)20-12-17-5-3-4-6-19(17)22(27)28-20/h3-10,12-14H,11H2,1-2H3,(H,24,25,26)
• InChIKey: SRXDWYZOCLIXKO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide (CID 4908129) is 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide.

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

The canonical SMILES for 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide is CC(C)c1ccc(Cc2cnc(NC(=O)c3cc4ccccc4c(=O)o3)s2)cc1.

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

The InChIKey is SRXDWYZOCLIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14(2)16-9-7-15(8-10-16)11-18-13-24-23(29-18)25-21(26)20-12-17-5-3-4-6-19(17)22(27)28-20/h3-10,12-14H,11H2,1-2H3,(H,24,25,26).

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

1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-oxo-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]isochromene-3-carboxamide is sourced from PubChem (CID 4908129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).