N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H16Cl2N4O2S — CID 52893560

About N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 52893560) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
• PubChem CID: 52893560
• Molecular Formula: C21H16Cl2N4O2S
• Molecular Weight: 459.36 g/mol
• Exact Mass: 458.04
• IUPAC Name: N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
• SMILES: CC(C)n1nc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)c2ccccc2c1=O
• InChI: InChI=1S/C21H16Cl2N4O2S/c1-11(2)27-20(29)14-6-4-3-5-13(14)18(26-27)19(28)25-21-24-17(10-30-21)15-9-12(22)7-8-16(15)23/h3-11H,1-2H3,(H,24,25,28)
• InChIKey: LIGKVMPYGCTKNM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.36
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 52893560) is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

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

The canonical SMILES for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)c2ccccc2c1=O.

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

The InChIKey is LIGKVMPYGCTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-11(2)27-20(29)14-6-4-3-5-13(14)18(26-27)19(28)25-21-24-17(10-30-21)15-9-12(22)7-8-16(15)23/h3-11H,1-2H3,(H,24,25,28).

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

N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 52893560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).