2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid

C13H20N2O3S2 — CID 105353977

IUPAC2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)20-7-9-6-19-10(14-9)5-11(16)15(3)4/h6,8,12H,5,7H2,1-4H3,(H,17,18)
InChIKeyDKSFLNDRAGZCKK-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.12
Rot. Bonds7

About 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid

2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353977) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353977
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)20-7-9-6-19-10(14-9)5-11(16)15(3)4/h6,8,12H,5,7H2,1-4H3,(H,17,18)
InChIKeyDKSFLNDRAGZCKK-UHFFFAOYSA-N
XLogP2.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic 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

2-(4-Methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
2-(4-Ethyl-1,3-thiazol-2-yl)butanoic acid
CID 104572202
2-[2-[2-[Bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 25609446
1-{2-[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid
CID 29496223
2-[2-[2-[Tert-butyl(ethyl)amino]ethyl]-1,3-thiazol-4-yl]acetic acid
CID 39159781
2-[2-[2-(Dipropylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 39159817
2-[2-[2-(Diethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 39159869
2-[[2-[2-(Dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43169880
3-[(2-Tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 43169897
3-Methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 43170422
1-[2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylic acid
CID 43170458
2-[Methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]amino]acetic acid
CID 43171180

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid (CID 105353977) is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1csc(CC(=O)N(C)C)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is DKSFLNDRAGZCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-8(2)12(13(17)18)20-7-9-6-19-10(14-9)5-11(16)15(3)4/h6,8,12H,5,7H2,1-4H3,(H,17,18).
What are the key properties of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid?
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 316.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).