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

C10H14N2O3S — CID 28803672

IUPAC4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)CC(C)C)sc1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)4-7(13)12-10-11-6(3)8(16-10)9(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyJXCILWNWHTXMFQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.13
Rot. Bonds4

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

4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 28803672) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID28803672
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)CC(C)C)sc1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)4-7(13)12-10-11-6(3)8(16-10)9(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyJXCILWNWHTXMFQ-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

2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82226333
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
4-cyclobutyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid
CID 82226657
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride
CID 63947443
2-[2-(dimethylamino)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569882
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 84761860
N-[5-(2-amino-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28900969
4-methyl-2-[[2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]acetyl]amino]-1,3-thiazole-5-carboxylic acid
CID 135116888
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)propanamide
CID 19183925
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid (CID 28803672) is 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)CC(C)C)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JXCILWNWHTXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)4-7(13)12-10-11-6(3)8(16-10)9(14)15/h5H,4H2,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-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 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 28803672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).