3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one

C31H21ClN2O4S — CID 139228773

About 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one

3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one (PubChem CID 139228773) has the molecular formula C31H21ClN2O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one
• PubChem CID: 139228773
• Molecular Formula: C31H21ClN2O4S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.09
• IUPAC Name: 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one
• SMILES: COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3ccc4ccccc4c3oc2=O)cc1
• InChI: InChI=1S/C31H21ClN2O4S/c1-37-24-14-12-23(13-15-24)34-17-27(20-8-10-22(32)11-9-20)33-31(34)39-18-28(35)26-16-21-7-6-19-4-2-3-5-25(19)29(21)38-30(26)36/h2-17H,18H2,1H3
• InChIKey: VMMHBMXTYLQDOA-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 74.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one?

The IUPAC name of 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one (CID 139228773) is 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one.

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

The canonical SMILES for 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one is COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3ccc4ccccc4c3oc2=O)cc1.

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

The InChIKey is VMMHBMXTYLQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O4S/c1-37-24-14-12-23(13-15-24)34-17-27(20-8-10-22(32)11-9-20)33-31(34)39-18-28(35)26-16-21-7-6-19-4-2-3-5-25(19)29(21)38-30(26)36/h2-17H,18H2,1H3.

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

3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one has a molecular weight of 553.04 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]benzo[h]chromen-2-one is sourced from PubChem (CID 139228773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).