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

C27H19ClN2O4S — CID 139228758

IUPAC3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4ccccc4oc3=O)n2)cc1
InChIInChI=1S/C27H19ClN2O4S/c1-33-21-12-6-17(7-13-21)23-15-30(20-10-8-19(28)9-11-20)27(29-23)35-16-24(31)22-14-18-4-2-3-5-25(18)34-26(22)32/h2-15H,16H2,1H3
InChIKeyIPQZICHWBIXTTE-UHFFFAOYSA-N
MW502.98 g/mol
LogP6.28
Rot. Bonds7

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

3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228758) has the molecular formula C27H19ClN2O4S and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228758
Molecular FormulaC27H19ClN2O4S
Molecular Weight502.98 g/mol
Exact Mass502.08
IUPAC Name3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4ccccc4oc3=O)n2)cc1
InChIInChI=1S/C27H19ClN2O4S/c1-33-21-12-6-17(7-13-21)23-15-30(20-10-8-19(28)9-11-20)27(29-23)35-16-24(31)22-14-18-4-2-3-5-25(18)34-26(22)32/h2-15H,16H2,1H3
InChIKeyIPQZICHWBIXTTE-UHFFFAOYSA-N
XLogP6.28
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228758) is 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(SCC(=O)c3cc4ccccc4oc3=O)n2)cc1.
What is the InChIKey of 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is IPQZICHWBIXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O4S/c1-33-21-12-6-17(7-13-21)23-15-30(20-10-8-19(28)9-11-20)27(29-23)35-16-24(31)22-14-18-4-2-3-5-25(18)34-26(22)32/h2-15H,16H2,1H3.
What are the key properties of 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 502.98 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).