3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one

C32H21ClN2O3S — CID 139228760

IUPAC3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C32H21ClN2O3S/c33-25-14-16-26(17-15-25)35-19-28(23-12-10-22(11-13-23)21-6-2-1-3-7-21)34-32(35)39-20-29(36)27-18-24-8-4-5-9-30(24)38-31(27)37/h1-19H,20H2
InChIKeyUAAXUNOQOWYLFF-UHFFFAOYSA-N
MW549.05 g/mol
LogP7.94
Rot. Bonds7

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

3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228760) has the molecular formula C32H21ClN2O3S and a molecular weight of 549.05 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228760
Molecular FormulaC32H21ClN2O3S
Molecular Weight549.05 g/mol
Exact Mass548.10
IUPAC Name3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C32H21ClN2O3S/c33-25-14-16-26(17-15-25)35-19-28(23-12-10-22(11-13-23)21-6-2-1-3-7-21)34-32(35)39-20-29(36)27-18-24-8-4-5-9-30(24)38-31(27)37/h1-19H,20H2
InChIKeyUAAXUNOQOWYLFF-UHFFFAOYSA-N
XLogP7.94
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228760) is 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is O=C(CSc1nc(-c2ccc(-c3ccccc3)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is UAAXUNOQOWYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O3S/c33-25-14-16-26(17-15-25)35-19-28(23-12-10-22(11-13-23)21-6-2-1-3-7-21)34-32(35)39-20-29(36)27-18-24-8-4-5-9-30(24)38-31(27)37/h1-19H,20H2.
What are the key properties of 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 549.05 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-chlorophenyl)-4-(4-phenylphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).