5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C12H16N2O4S — CID 114106956

IUPAC5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOBIREJVPKJVGBH-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.88
Rot. Bonds5

About 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 114106956) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID114106956
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyOBIREJVPKJVGBH-UHFFFAOYSA-N
XLogP1.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697130
methyl 4-methyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 114106954
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106698141
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697783
5-acetyl-2-(2-pyrrolidin-1-ylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697934
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
2-ethyl-6-[(2-methyloxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114106041
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
CID 106697954

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 114106956) is 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCC2CCOC2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OBIREJVPKJVGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-6(15)10-9(11(16)17)14-12(19-10)13-5-8-3-4-18-7(8)2/h7-8H,3-5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114106956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).