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

C12H18N2O3S — CID 106697199

IUPAC5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(C)Nc1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C12H18N2O3S/c1-5-6(2)7(3)13-12-14-9(11(16)17)10(18-12)8(4)15/h6-7H,5H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyQQSHZKNIMHZHHX-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.89
Rot. Bonds6

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

5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697199) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697199
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(C)Nc1nc(C(=O)O)c(C(C)=O)s1
InChIInChI=1S/C12H18N2O3S/c1-5-6(2)7(3)13-12-14-9(11(16)17)10(18-12)8(4)15/h6-7H,5H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyQQSHZKNIMHZHHX-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696708
5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697309
5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697824
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
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
4-amino-N-(3-methylpentan-2-yl)-2-(propan-2-ylamino)-1,3-thiazole-5-carboxamide
CID 116663625
5-acetyl-2-(piperidin-1-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697979
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid (CID 106697199) is 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid is CCC(C)C(C)Nc1nc(C(=O)O)c(C(C)=O)s1.
What is the InChIKey of 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is QQSHZKNIMHZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-5-6(2)7(3)13-12-14-9(11(16)17)10(18-12)8(4)15/h6-7H,5H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).