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

C26H17ClN2O3S — CID 139228757

IUPAC3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H17ClN2O3S/c27-19-10-12-20(13-11-19)29-15-22(17-6-2-1-3-7-17)28-26(29)33-16-23(30)21-14-18-8-4-5-9-24(18)32-25(21)31/h1-15H,16H2
InChIKeyAOTNDWQDPSYVTG-UHFFFAOYSA-N
MW472.95 g/mol
LogP6.27
Rot. Bonds6

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

3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228757) has the molecular formula C26H17ClN2O3S and a molecular weight of 472.95 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228757
Molecular FormulaC26H17ClN2O3S
Molecular Weight472.95 g/mol
Exact Mass472.06
IUPAC Name3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H17ClN2O3S/c27-19-10-12-20(13-11-19)29-15-22(17-6-2-1-3-7-17)28-26(29)33-16-23(30)21-14-18-8-4-5-9-24(18)32-25(21)31/h1-15H,16H2
InChIKeyAOTNDWQDPSYVTG-UHFFFAOYSA-N
XLogP6.27
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 56.27
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-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228757) is 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one is O=C(CSc1nc(-c2ccccc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is AOTNDWQDPSYVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O3S/c27-19-10-12-20(13-11-19)29-15-22(17-6-2-1-3-7-17)28-26(29)33-16-23(30)21-14-18-8-4-5-9-24(18)32-25(21)31/h1-15H,16H2.
What are the key properties of 3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[1-(4-chlorophenyl)-4-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 472.95 g/mol, XLogP of 6.27, 6 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-phenylimidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).