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

C12H16N2O3S2 — CID 81451725

IUPAC3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(C)CCCS2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-7-8(10(15)16)9(19-13-7)14(3)11(17)12(2)5-4-6-18-12/h4-6H2,1-3H3,(H,15,16)
InChIKeyHCDHFXOIRJGFDW-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.40
Rot. Bonds3

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

3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 81451725) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID81451725
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C2(C)CCCS2)c1C(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-7-8(10(15)16)9(19-13-7)14(3)11(17)12(2)5-4-6-18-12/h4-6H2,1-3H3,(H,15,16)
InChIKeyHCDHFXOIRJGFDW-UHFFFAOYSA-N
XLogP2.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[methyl-(1-methylcyclohexanecarbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106826362
5-[[1-(aminomethyl)cyclohexanecarbonyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115438013
5-[2,2-dimethylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401922
3-methyl-5-[methyl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106980929
3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402092
5-[(2-amino-2-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402344
3-methyl-5-[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402961
5-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 112555753
5-[dimethylsulfamoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402264
5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402268
3-methyl-5-[methyl(thiadiazole-5-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402237
3-methyl-5-[methyl-(2-propan-2-ylsulfanylacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid (CID 81451725) is 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C2(C)CCCS2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is HCDHFXOIRJGFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-7-8(10(15)16)9(19-13-7)14(3)11(17)12(2)5-4-6-18-12/h4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-(2-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 300.41 g/mol, XLogP of 2.40, 3 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-methylthiolane-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 81451725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).