3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one

C26H19BrN2O2S — CID 23912393

IUPAC3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one
SMILESCc1ccccc1CSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Br)cc1
InChIInChI=1S/C26H19BrN2O2S/c1-17-6-2-3-8-19(17)16-32-26-28-23(15-29(26)21-12-10-20(27)11-13-21)22-14-18-7-4-5-9-24(18)31-25(22)30/h2-15H,16H2,1H3
InChIKeyRNCCYPJYYYSPBP-UHFFFAOYSA-N
MW503.42 g/mol
LogP7.01
Rot. Bonds5

About 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one

3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one (PubChem CID 23912393) has the molecular formula C26H19BrN2O2S and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one
PubChem CID23912393
Molecular FormulaC26H19BrN2O2S
Molecular Weight503.42 g/mol
Exact Mass502.04
IUPAC Name3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one
SMILESCc1ccccc1CSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Br)cc1
InChIInChI=1S/C26H19BrN2O2S/c1-17-6-2-3-8-19(17)16-32-26-28-23(15-29(26)21-12-10-20(27)11-13-21)22-14-18-7-4-5-9-24(18)31-25(22)30/h2-15H,16H2,1H3
InChIKeyRNCCYPJYYYSPBP-UHFFFAOYSA-N
XLogP7.01
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]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-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one?
The IUPAC name of 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one (CID 23912393) is 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one is Cc1ccccc1CSc1nc(-c2cc3ccccc3oc2=O)cn1-c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one?
The InChIKey is RNCCYPJYYYSPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O2S/c1-17-6-2-3-8-19(17)16-32-26-28-23(15-29(26)21-12-10-20(27)11-13-21)22-14-18-7-4-5-9-24(18)31-25(22)30/h2-15H,16H2,1H3.
What are the key properties of 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one?
3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one has a molecular weight of 503.42 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazol-4-yl]chromen-2-one is sourced from PubChem (CID 23912393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).