6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one

C27H17Br2ClN2O4S — CID 139228762

IUPAC6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C27H17Br2ClN2O4S/c1-35-20-8-6-19(7-9-20)32-13-23(15-2-4-18(30)5-3-15)31-27(32)37-14-24(33)21-11-16-10-17(28)12-22(29)25(16)36-26(21)34/h2-13H,14H2,1H3
InChIKeyZENDFKZBHHAQDQ-UHFFFAOYSA-N
MW660.77 g/mol
LogP7.81
Rot. Bonds7

About 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one

6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228762) has the molecular formula C27H17Br2ClN2O4S and a molecular weight of 660.77 g/mol. Its IUPAC name is 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228762
Molecular FormulaC27H17Br2ClN2O4S
Molecular Weight660.77 g/mol
Exact Mass657.90
IUPAC Name6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESCOc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C27H17Br2ClN2O4S/c1-35-20-8-6-19(7-9-20)32-13-23(15-2-4-18(30)5-3-15)31-27(32)37-14-24(33)21-11-16-10-17(28)12-22(29)25(16)36-26(21)34/h2-13H,14H2,1H3
InChIKeyZENDFKZBHHAQDQ-UHFFFAOYSA-N
XLogP7.81
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 57.81
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 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228762) is 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is ZENDFKZBHHAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2ClN2O4S/c1-35-20-8-6-19(7-9-20)32-13-23(15-2-4-18(30)5-3-15)31-27(32)37-14-24(33)21-11-16-10-17(28)12-22(29)25(16)36-26(21)34/h2-13H,14H2,1H3.
What are the key properties of 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 660.77 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).