N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide

C11H11BrN2O2S — CID 63334680

IUPACN-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CSC(=O)N2)cc1Br
InChIInChI=1S/C11H11BrN2O2S/c1-6-2-3-7(4-8(6)12)13-10(15)9-5-17-11(16)14-9/h2-4,9H,5H2,1H3,(H,13,15)(H,14,16)
InChIKeyQXMITZQFPPKCCG-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.52
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide

N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 63334680) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID63334680
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC NameN-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CSC(=O)N2)cc1Br
InChIInChI=1S/C11H11BrN2O2S/c1-6-2-3-7(4-8(6)12)13-10(15)9-5-17-11(16)14-9/h2-4,9H,5H2,1H3,(H,13,15)(H,14,16)
InChIKeyQXMITZQFPPKCCG-UHFFFAOYSA-N
XLogP2.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide (CID 63334680) is N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide is Cc1ccc(NC(=O)C2CSC(=O)N2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is QXMITZQFPPKCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-6-2-3-7(4-8(6)12)13-10(15)9-5-17-11(16)14-9/h2-4,9H,5H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide?
N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 315.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 63334680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).