3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H13BrN2O3S — CID 61183423

IUPAC3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CSCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H13BrN2O3S/c1-7-2-3-9(8(13)4-7)14-12(18)15-6-19-5-10(15)11(16)17/h2-4,10H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyZGLOHCBDGKOGMX-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.75
Rot. Bonds2

About 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61183423) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID61183423
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CSCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H13BrN2O3S/c1-7-2-3-9(8(13)4-7)14-12(18)15-6-19-5-10(15)11(16)17/h2-4,10H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyZGLOHCBDGKOGMX-UHFFFAOYSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
(4R)-3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107593278
(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103416236
(4R)-3-[(2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196484
3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61200074
(4R)-3-[(2,5-difluoro-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103586681
3-[(4-methyl-3-pyridinyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63327691
3-[(2-chloro-4-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184642
(4R)-3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65437388
3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65436999
N-(2-bromo-4-methylphenyl)-3-(4-methylphenyl)thiomorpholine-4-carboxamide
CID 167970093
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 61183423) is 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(NC(=O)N2CSCC2C(=O)O)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZGLOHCBDGKOGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-7-2-3-9(8(13)4-7)14-12(18)15-6-19-5-10(15)11(16)17/h2-4,10H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61183423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).