5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid

C12H16N2O3S — CID 106698141

IUPAC5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCCC2CC2)nc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7(15)10-9(11(16)17)14-12(18-10)13-6-2-3-8-4-5-8/h8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZHNBKEQKRGWSQX-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.65
Rot. Bonds7

About 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106698141) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106698141
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCCC2CC2)nc1C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-7(15)10-9(11(16)17)14-12(18-10)13-6-2-3-8-4-5-8/h8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyZHNBKEQKRGWSQX-UHFFFAOYSA-N
XLogP2.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
CID 106697954
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
5-acetyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697130
5-acetyl-2-[(2-methyloxolan-3-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 114106956
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697908
N-(3-cyclopropylpropyl)-4,5-dimethyl-1,3-thiazol-2-amine
CID 115691858
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
5-acetyl-2-(2-pyrrolidin-1-ylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697934
5-acetyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697493
ethyl 5-acetyl-2-(thian-4-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378342

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid (CID 106698141) is 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCCCC2CC2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZHNBKEQKRGWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(15)10-9(11(16)17)14-12(18-10)13-6-2-3-8-4-5-8/h8H,2-6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106698141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).