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

C26H16BrClN2O3S — CID 139228759

IUPAC3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16BrClN2O3S/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
InChIKeyBFTZVCFWCQDFJP-UHFFFAOYSA-N
MW551.85 g/mol
LogP7.04
Rot. Bonds6

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

3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (PubChem CID 139228759) has the molecular formula C26H16BrClN2O3S and a molecular weight of 551.85 g/mol. Its IUPAC name is 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
PubChem CID139228759
Molecular FormulaC26H16BrClN2O3S
Molecular Weight551.85 g/mol
Exact Mass549.98
IUPAC Name3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H16BrClN2O3S/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
InChIKeyBFTZVCFWCQDFJP-UHFFFAOYSA-N
XLogP7.04
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 57.04
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-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one (CID 139228759) is 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is O=C(CSc1nc(-c2ccc(Br)cc2)cn1-c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
The InChIKey is BFTZVCFWCQDFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrClN2O3S/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-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one?
3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one has a molecular weight of 551.85 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-bromophenyl)-1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 139228759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).