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

C13H14F2N2O3S — CID 63775639

IUPAC3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H14F2N2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-4-9(14)2-3-10(8)15/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyYJUBFMKJHDXRAK-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.02
Rot. Bonds3

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

3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63775639) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63775639
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H14F2N2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-4-9(14)2-3-10(8)15/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyYJUBFMKJHDXRAK-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791709
2-methyl-3-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780516
(2S,4S)-1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713954
1-[(2,5-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63791730
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106005669
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63775639) is 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NCc1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YJUBFMKJHDXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-4-9(14)2-3-10(8)15/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 316.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).