3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione

C21H17BrClN3O3S — CID 16571185

IUPAC3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1-c1nc(CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cs1
InChIInChI=1S/C21H17BrClN3O3S/c1-21(12-3-6-14(23)7-4-12)19(27)26(20(28)25-21)10-15-11-30-18(24-15)16-9-13(22)5-8-17(16)29-2/h3-9,11H,10H2,1-2H3,(H,25,28)
InChIKeyXEEZBHABBBVJSQ-UHFFFAOYSA-N
MW506.81 g/mol
LogP5.20
Rot. Bonds5

About 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione

3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 16571185) has the molecular formula C21H17BrClN3O3S and a molecular weight of 506.81 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID16571185
Molecular FormulaC21H17BrClN3O3S
Molecular Weight506.81 g/mol
Exact Mass504.99
IUPAC Name3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1-c1nc(CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cs1
InChIInChI=1S/C21H17BrClN3O3S/c1-21(12-3-6-14(23)7-4-12)19(27)26(20(28)25-21)10-15-11-30-18(24-15)16-9-13(22)5-8-17(16)29-2/h3-9,11H,10H2,1-2H3,(H,25,28)
InChIKeyXEEZBHABBBVJSQ-UHFFFAOYSA-N
XLogP5.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione (CID 16571185) is 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione is COc1ccc(Br)cc1-c1nc(CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)cs1.
What is the InChIKey of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is XEEZBHABBBVJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O3S/c1-21(12-3-6-14(23)7-4-12)19(27)26(20(28)25-21)10-15-11-30-18(24-15)16-9-13(22)5-8-17(16)29-2/h3-9,11H,10H2,1-2H3,(H,25,28).
What are the key properties of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione?
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 506.81 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 16571185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).