2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

C30H18Cl2N2O3S — CID 139228765

About 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one

2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 139228765) has the molecular formula C30H18Cl2N2O3S and a molecular weight of 557.46 g/mol. Its IUPAC name is 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
• PubChem CID: 139228765
• Molecular Formula: C30H18Cl2N2O3S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.04
• IUPAC Name: 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
• SMILES: O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
• InChI: InChI=1S/C30H18Cl2N2O3S/c31-20-8-5-19(6-9-20)26-16-34(22-12-10-21(32)11-13-22)30(33-26)38-17-27(35)25-15-24-23-4-2-1-3-18(23)7-14-28(24)37-29(25)36/h1-16H,17H2
• InChIKey: FIRSTWJVIGEYEV-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 65.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?

The IUPAC name of 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (CID 139228765) is 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

What is the SMILES notation for 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?

The canonical SMILES for 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O.

What is the InChIKey of 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?

The InChIKey is FIRSTWJVIGEYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl2N2O3S/c31-20-8-5-19(6-9-20)26-16-34(22-12-10-21(32)11-13-22)30(33-26)38-17-27(35)25-15-24-23-4-2-1-3-18(23)7-14-28(24)37-29(25)36/h1-16H,17H2.

What are the key properties of 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?

2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 557.46 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 139228765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).