2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C16H18N2O3S2 — CID 67400592

IUPAC2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(C(=O)Cc1csc(SC(C)(C)C(=O)O)n1)c1ccccc1
InChIInChI=1S/C16H18N2O3S2/c1-16(2,14(20)21)23-15-17-11(10-22-15)9-13(19)18(3)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyQXKNNALSNYOCTC-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 67400592) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID67400592
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(C(=O)Cc1csc(SC(C)(C)C(=O)O)n1)c1ccccc1
InChIInChI=1S/C16H18N2O3S2/c1-16(2,14(20)21)23-15-17-11(10-22-15)9-13(19)18(3)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyQXKNNALSNYOCTC-UHFFFAOYSA-N
XLogP3.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[4-[2-[4-[benzoyl(methyl)amino]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759346
2-[2-[2-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-methyl-N-phenylacetamide
CID 110450447
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(3-phenylpropyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrobromide
CID 67396438
2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759414
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
2-[[4-[2-(9H-fluoren-9-ylmethoxy)-2-hydroxyethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 141142132
2-methyl-2-[[4-[3-[methyl-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]propyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67396909
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67400186
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 141142066
2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 143224614
2-[[4-[2-[[5-(4-bromophenyl)pyrazin-2-yl]-methylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 11720164

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 67400592) is 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CN(C(=O)Cc1csc(SC(C)(C)C(=O)O)n1)c1ccccc1.
What is the InChIKey of 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QXKNNALSNYOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-16(2,14(20)21)23-15-17-11(10-22-15)9-13(19)18(3)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 350.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 67400592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).