3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

C23H15ClN6O2S — CID 25197641

About 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 25197641) has the molecular formula C23H15ClN6O2S and a molecular weight of 474.93 g/mol. Its IUPAC name is 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
• PubChem CID: 25197641
• Molecular Formula: C23H15ClN6O2S
• Molecular Weight: 474.93 g/mol
• Exact Mass: 474.07
• IUPAC Name: 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C23H15ClN6O2S/c24-17-7-5-15(6-8-17)13-26-30-20(27-19-4-2-1-3-18(19)22(30)31)14-33-23-29-28-21(32-23)16-9-11-25-12-10-16/h1-13H,14H2/b26-13+
• InChIKey: XNPVJVDKPGTECB-LGJNPRDNSA-N
• XLogP: 4.67
• TPSA: 99.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.93
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?

The IUPAC name of 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (CID 25197641) is 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.

What is the SMILES notation for 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?

The canonical SMILES for 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(Cl)cc1.

What is the InChIKey of 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?

The InChIKey is XNPVJVDKPGTECB-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H15ClN6O2S/c24-17-7-5-15(6-8-17)13-26-30-20(27-19-4-2-1-3-18(19)22(30)31)14-33-23-29-28-21(32-23)16-9-11-25-12-10-16/h1-13H,14H2/b26-13+.

What are the key properties of 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?

3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 474.93 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-(4-chlorophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 25197641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).