3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid

C10H14N2O3S — CID 60871157

IUPAC3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(C)C)c1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)4-7(13)11-9-8(10(14)15)6(3)12-16-9/h5H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyJWVNRROHSOFUFT-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.13
Rot. Bonds4

About 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid

3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 60871157) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID60871157
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(C)C)c1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)4-7(13)11-9-8(10(14)15)6(3)12-16-9/h5H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyJWVNRROHSOFUFT-UHFFFAOYSA-N
XLogP2.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-5-aminoisothiazolo-4-carboxylic acid
CID 152440
3-Methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid
CID 7131140
Ethyl 5-(ethoxycarbonylamino)-3-methylisothiazole-4-carboxylate
CID 843005
5-((2-(Diethylamino)acetyl)amino)-3-methyl-4-isothiazolecarboxylic acid
CID 39079
5-(Cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16768470
Ethyl 5-(cyclobutylcarbonylamino)-3-methylisothiazole-4-carboxylate
CID 6465368
Methyl 5-(ethoxycarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 13216993
Ethyl 5-acetamido-3-methyl-1,2-thiazole-4-carboxylate
CID 17164247
3-Methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
3-Methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 60871360
3-Methyl-5-(2,2,2-trifluoroacetamido)isothiazole-4-carboxylic acid
CID 61000808
3-Methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
CID 61170792

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid (CID 60871157) is 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CC(C)C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is JWVNRROHSOFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)4-7(13)11-9-8(10(14)15)6(3)12-16-9/h5H,4H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylbutanoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60871157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).