5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one

C30H28ClN5O2S — CID 15990523

About 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one

5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 15990523) has the molecular formula C30H28ClN5O2S and a molecular weight of 558.11 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one
• PubChem CID: 15990523
• Molecular Formula: C30H28ClN5O2S
• Molecular Weight: 558.11 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one
• SMILES: O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C30H28ClN5O2S/c31-22-8-6-7-21(19-22)20-39-30-33-25-12-5-4-11-24(25)28-32-26(29(38)36(28)30)13-14-27(37)35-17-15-34(16-18-35)23-9-2-1-3-10-23/h1-12,19,26H,13-18,20H2
• InChIKey: LNDARWNVTJRVBK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 68.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?

The IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one (CID 15990523) is 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one.

What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one is O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?

The InChIKey is LNDARWNVTJRVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2S/c31-22-8-6-7-21(19-22)20-39-30-33-25-12-5-4-11-24(25)28-32-26(29(38)36(28)30)13-14-27(37)35-17-15-34(16-18-35)23-9-2-1-3-10-23/h1-12,19,26H,13-18,20H2.

What are the key properties of 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one?

5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 558.11 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methylsulfanyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 15990523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).