5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C19H18BrNO3S — CID 56965928

IUPAC5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H18BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyZXDJBLQREASZJJ-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.57
Rot. Bonds5

About 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 56965928) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID56965928
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C19H18BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-9,17H,10-11H2,1-2H3
InChIKeyZXDJBLQREASZJJ-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 56965928) is 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1CC1SC(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZXDJBLQREASZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 56965928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).