3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid

C11H16N2O3S2 — CID 79402238

IUPAC3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CSC(C)C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-6(2)17-5-8(14)13(4)10-9(11(15)16)7(3)12-18-10/h6H,5H2,1-4H3,(H,15,16)
InChIKeyQBAZOVMWRPEFJE-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.25
Rot. Bonds5

About 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402238) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402238
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CSC(C)C)c1C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-6(2)17-5-8(14)13(4)10-9(11(15)16)7(3)12-18-10/h6H,5H2,1-4H3,(H,15,16)
InChIKeyQBAZOVMWRPEFJE-UHFFFAOYSA-N
XLogP2.25
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402471
5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402268
5-[2,2-dimethylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401922
5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397342
5-[(2,4-diamino-4-oxobutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402040
5-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 112555753
3-methyl-5-[methyl-[2-(3-methylphenyl)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397623
3-methyl-5-[methyl(3-thiophen-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402943
5-[2-(aminomethyl)pentanoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402574
5-[(2-amino-2-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402344
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115290935
3-methyl-5-[methyl(3-piperidin-2-ylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79398061

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid (CID 79402238) is 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CSC(C)C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is QBAZOVMWRPEFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-6(2)17-5-8(14)13(4)10-9(11(15)16)7(3)12-18-10/h6H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).