N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide

C12H13BrN2O2S — CID 60864977

IUPACN-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CSC(=O)N1
InChIInChI=1S/C12H13BrN2O2S/c1-15(6-8-2-4-9(13)5-3-8)11(16)10-7-18-12(17)14-10/h2-5,10H,6-7H2,1H3,(H,14,17)
InChIKeyLQLVDCZHBTZPKJ-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.23
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide

N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 60864977) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID60864977
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CSC(=O)N1
InChIInChI=1S/C12H13BrN2O2S/c1-15(6-8-2-4-9(13)5-3-8)11(16)10-7-18-12(17)14-10/h2-5,10H,6-7H2,1H3,(H,14,17)
InChIKeyLQLVDCZHBTZPKJ-UHFFFAOYSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 54869067
2-[methyl-(2-oxo-1,3-thiazolidine-4-carbonyl)amino]acetic acid
CID 43211125
(2S)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119682587
N-(2-aminoethyl)-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide
CID 62686799
N-[(4-bromophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 112728718
N-benzyl-N-methyl-5-oxothiomorpholine-3-carboxamide
CID 110695444
N-methyl-2-oxo-N-(piperidin-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 106627305
methyl 2-methyl-3-[methyl-(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoate
CID 55008549
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
N-[(4-tert-butylphenyl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 60938155
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 79610089

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide (CID 60864977) is N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)C1CSC(=O)N1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is LQLVDCZHBTZPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-15(6-8-2-4-9(13)5-3-8)11(16)10-7-18-12(17)14-10/h2-5,10H,6-7H2,1H3,(H,14,17).
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide?
N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).