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

C30H19ClN2O3S — CID 139228766

IUPAC2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C30H19ClN2O3S/c31-21-11-13-22(14-12-21)33-17-26(20-7-2-1-3-8-20)32-30(33)37-18-27(34)25-16-24-23-9-5-4-6-19(23)10-15-28(24)36-29(25)35/h1-17H,18H2
InChIKeyQETPJDKSMQRUOE-UHFFFAOYSA-N
MW523.01 g/mol
LogP7.43
Rot. Bonds6

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

2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (PubChem CID 139228766) has the molecular formula C30H19ClN2O3S and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID139228766
Molecular FormulaC30H19ClN2O3S
Molecular Weight523.01 g/mol
Exact Mass522.08
IUPAC Name2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C30H19ClN2O3S/c31-21-11-13-22(14-12-21)33-17-26(20-7-2-1-3-8-20)32-30(33)37-18-27(34)25-16-24-23-9-5-4-6-19(23)10-15-28(24)36-29(25)35/h1-17H,18H2
InChIKeyQETPJDKSMQRUOE-UHFFFAOYSA-N
XLogP7.43
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one (CID 139228766) is 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is O=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
The InChIKey is QETPJDKSMQRUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2O3S/c31-21-11-13-22(14-12-21)33-17-26(20-7-2-1-3-8-20)32-30(33)37-18-27(34)25-16-24-23-9-5-4-6-19(23)10-15-28(24)36-29(25)35/h1-17H,18H2.
What are the key properties of 2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one?
2-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one has a molecular weight of 523.01 g/mol, XLogP of 7.43, 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-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one is sourced from PubChem (CID 139228766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).