5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

C12H17NO4S — CID 165484613

IUPAC5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1nc(C(=O)O)c(CC(C)(C)C)s1
InChIInChI=1S/C12H17NO4S/c1-5-17-11(16)9-13-8(10(14)15)7(18-9)6-12(2,3)4/h5-6H2,1-4H3,(H,14,15)
InChIKeyRESUKDZANKPKBT-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.61
Rot. Bonds4

About 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 165484613) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
PubChem CID165484613
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1nc(C(=O)O)c(CC(C)(C)C)s1
InChIInChI=1S/C12H17NO4S/c1-5-17-11(16)9-13-8(10(14)15)7(18-9)6-12(2,3)4/h5-6H2,1-4H3,(H,14,15)
InChIKeyRESUKDZANKPKBT-UHFFFAOYSA-N
XLogP2.61
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-5-methyl-1,3-thiazole-2-carboxylate
CID 15691762
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 2-(3-aminopentan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527160
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-tert-butyl-4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
CID 69475996
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
2-(2,2-dimethylpropyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62887106

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid (CID 165484613) is 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid is CCOC(=O)c1nc(C(=O)O)c(CC(C)(C)C)s1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RESUKDZANKPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-5-17-11(16)9-13-8(10(14)15)7(18-9)6-12(2,3)4/h5-6H2,1-4H3,(H,14,15).
What are the key properties of 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 165484613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).