5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

C13H15N3O3S2 — CID 106697309

IUPAC5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)c2sc(C)nc2C)nc1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-5-10(20-8(4)14-5)6(2)15-13-16-9(12(18)19)11(21-13)7(3)17/h6H,1-4H3,(H,15,16)(H,18,19)
InChIKeyOCDMLDRJSOHLHT-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.29
Rot. Bonds5

About 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697309) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697309
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NC(C)c2sc(C)nc2C)nc1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c1-5-10(20-8(4)14-5)6(2)15-13-16-9(12(18)19)11(21-13)7(3)17/h6H,1-4H3,(H,15,16)(H,18,19)
InChIKeyOCDMLDRJSOHLHT-UHFFFAOYSA-N
XLogP3.29
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyl-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 106697824
5-acetyl-2-(1-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696708
5-acetyl-2-(3-methylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697199
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 63752942
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylbutanoic acid
CID 79391642
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
CID 63185492
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267629
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-methylbenzoic acid
CID 107111939
5-acetyl-2-(2-pyrrolidin-1-ylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697934
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 82238393
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 106697309) is 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NC(C)c2sc(C)nc2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OCDMLDRJSOHLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-5-10(20-8(4)14-5)6(2)15-13-16-9(12(18)19)11(21-13)7(3)17/h6H,1-4H3,(H,15,16)(H,18,19).
What are the key properties of 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).