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

C30H18Cl2N2O3S — CID 139228765

IUPAC2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=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
InChIKeyFIRSTWJVIGEYEV-UHFFFAOYSA-N
MW557.46 g/mol
LogP8.08
Rot. Bonds6

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 Name2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
PubChem CID139228765
Molecular FormulaC30H18Cl2N2O3S
Molecular Weight557.46 g/mol
Exact Mass556.04
IUPAC Name2-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]benzo[f]chromen-3-one
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=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
InChIKeyFIRSTWJVIGEYEV-UHFFFAOYSA-N
XLogP8.08
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 58.08
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-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).