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

C27H18Cl2N2O4S — CID 139228763

IUPAC6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C27H18Cl2N2O4S/c1-34-21-9-7-20(8-10-21)31-14-23(16-2-4-18(28)5-3-16)30-27(31)36-15-24(32)22-13-17-12-19(29)6-11-25(17)35-26(22)33/h2-14H,15H2,1H3
InChIKeyJVXPBYHGEFYWJZ-UHFFFAOYSA-N
MW537.42 g/mol
LogP6.94
Rot. Bonds7

About 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one

6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228763) has the molecular formula C27H18Cl2N2O4S and a molecular weight of 537.42 g/mol. Its IUPAC name is 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228763
Molecular FormulaC27H18Cl2N2O4S
Molecular Weight537.42 g/mol
Exact Mass536.04
IUPAC Name6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C27H18Cl2N2O4S/c1-34-21-9-7-20(8-10-21)31-14-23(16-2-4-18(28)5-3-16)30-27(31)36-15-24(32)22-13-17-12-19(29)6-11-25(17)35-26(22)33/h2-14H,15H2,1H3
InChIKeyJVXPBYHGEFYWJZ-UHFFFAOYSA-N
XLogP6.94
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 56.94
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 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228763) is 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is JVXPBYHGEFYWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O4S/c1-34-21-9-7-20(8-10-21)31-14-23(16-2-4-18(28)5-3-16)30-27(31)36-15-24(32)22-13-17-12-19(29)6-11-25(17)35-26(22)33/h2-14H,15H2,1H3.
What are the key properties of 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 537.42 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).