2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid

C14H14N2O4S — CID 165499329

IUPAC2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-16(8-12-15-7-11(21-12)13(17)18)14(19)20-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyKIQNQZBFOGPUHY-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.61
Rot. Bonds5

About 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid

2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 165499329) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID165499329
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C14H14N2O4S/c1-16(8-12-15-7-11(21-12)13(17)18)14(19)20-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyKIQNQZBFOGPUHY-UHFFFAOYSA-N
XLogP2.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N,N-dimethylcarbamate
CID 12963450
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
CID 80572742
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
2-[3-[benzyl(methyl)amino]-3-oxopropyl]-1,3-thiazole-5-carboxamide
CID 141096412
benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
CID 170993973
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
CID 166811069

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 165499329) is 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is CN(Cc1ncc(C(=O)O)s1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KIQNQZBFOGPUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-16(8-12-15-7-11(21-12)13(17)18)14(19)20-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 165499329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).