3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H11BrF2N2O3S — CID 107614404

IUPAC3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O3S/c1-5-17(10(4-21-5)11(18)19)12(20)16-9-3-7(14)6(13)2-8(9)15/h2-3,5,10H,4H2,1H3,(H,16,20)(H,18,19)
InChIKeyXECJMRSEIIQRJV-UHFFFAOYSA-N
MW381.20 g/mol
LogP3.11
Rot. Bonds2

About 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107614404) has the molecular formula C12H11BrF2N2O3S and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID107614404
Molecular FormulaC12H11BrF2N2O3S
Molecular Weight381.20 g/mol
Exact Mass379.96
IUPAC Name3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O3S/c1-5-17(10(4-21-5)11(18)19)12(20)16-9-3-7(14)6(13)2-8(9)15/h2-3,5,10H,4H2,1H3,(H,16,20)(H,18,19)
InChIKeyXECJMRSEIIQRJV-UHFFFAOYSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 107614404) is 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XECJMRSEIIQRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O3S/c1-5-17(10(4-21-5)11(18)19)12(20)16-9-3-7(14)6(13)2-8(9)15/h2-3,5,10H,4H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 381.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107614404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).