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

C26H16Cl2N2O3S — CID 139228756

IUPAC3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16Cl2N2O3S/c27-18-7-5-16(6-8-18)22-14-30(20-11-9-19(28)10-12-20)26(29-22)34-15-23(31)21-13-17-3-1-2-4-24(17)33-25(21)32/h1-14H,15H2
InChIKeyXSAKHIBDCXBJBW-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.93
Rot. Bonds6

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

3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228756) has the molecular formula C26H16Cl2N2O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228756
Molecular FormulaC26H16Cl2N2O3S
Molecular Weight507.40 g/mol
Exact Mass506.03
IUPAC Name3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16Cl2N2O3S/c27-18-7-5-16(6-8-18)22-14-30(20-11-9-19(28)10-12-20)26(29-22)34-15-23(31)21-13-17-3-1-2-4-24(17)33-25(21)32/h1-14H,15H2
InChIKeyXSAKHIBDCXBJBW-UHFFFAOYSA-N
XLogP6.93
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228756) is 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is O=C(CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is XSAKHIBDCXBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N2O3S/c27-18-7-5-16(6-8-18)22-14-30(20-11-9-19(28)10-12-20)26(29-22)34-15-23(31)21-13-17-3-1-2-4-24(17)33-25(21)32/h1-14H,15H2.
What are the key properties of 3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[1,4-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 507.40 g/mol, XLogP of 6.93, 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-bis(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).