4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid

C15H22N2O3S — CID 166335415

IUPAC4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)Nc1nc2c(s1)CC(C)(C)CC2)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-9(13(19)20)7-12(18)17-14-16-10-5-6-15(2,3)8-11(10)21-14/h9H,4-8H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyVHPYATLXPBEXPA-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.10
Rot. Bonds5

About 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid

4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid (PubChem CID 166335415) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid
PubChem CID166335415
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)Nc1nc2c(s1)CC(C)(C)CC2)C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-9(13(19)20)7-12(18)17-14-16-10-5-6-15(2,3)8-11(10)21-14/h9H,4-8H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyVHPYATLXPBEXPA-UHFFFAOYSA-N
XLogP3.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic 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

N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
methyl (2S)-4-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-methyl-4-oxobutanoate
CID 96542541
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)-8-oxo-6,7-dihydro-5H-indolizine-5-carboxamide
CID 128766465
3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 2931255
2-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 3151966
3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 119689310
(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488
(3S)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylbutanamide
CID 29412489
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
2-ethyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
CID 108725524

Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid (CID 166335415) is 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)Nc1nc2c(s1)CC(C)(C)CC2)C(=O)O.
What is the InChIKey of 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid?
The InChIKey is VHPYATLXPBEXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-9(13(19)20)7-12(18)17-14-16-10-5-6-15(2,3)8-11(10)21-14/h9H,4-8H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid?
4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 166335415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).