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

C11H16N2O3S2 — CID 43169880

IUPAC2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-7(11(15)16)17-5-8-6-18-9(12-8)4-10(14)13(2)3/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyAQELNWVHTDFIDG-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.48
Rot. Bonds6

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

2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid (PubChem CID 43169880) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
PubChem CID43169880
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-7(11(15)16)17-5-8-6-18-9(12-8)4-10(14)13(2)3/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyAQELNWVHTDFIDG-UHFFFAOYSA-N
XLogP1.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylthiazol-2-yl)acetic acid
CID 4011301
3-(((2-Methyl-1,3-thiazol-4-yl)methyl)sulfanyl)propanoic acid
CID 13052088
2-(4-Methyl-1,3-thiazol-2-yl)propanoic acid
CID 82598399
2-(4-Methyl-1,3-thiazol-2-yl)ethyl-(2,2,2-trifluoroacetyl)carbamic acid
CID 143175630
2-fluoro-N,N-dimethyl-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 130751881
2-[2-(Dimethylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
CID 13121966
2-[4-(Sulfanylmethyl)-1,3-thiazol-2-yl]acetic acid
CID 22406098
2-Methyl-2-(4-methyl-1,3-thiazol-2-yl)propanoic acid
CID 66603215
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-N-propylpropanamide
CID 169889071
N,N-diethyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3993409
N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 13052093
2-[2-[2-(Dimethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 24278463

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid (CID 43169880) is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid is CC(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]propanoic acid?
The InChIKey is AQELNWVHTDFIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7(11(15)16)17-5-8-6-18-9(12-8)4-10(14)13(2)3/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid?
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.48, 6 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]propanoic acid is sourced from PubChem (CID 43169880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).