2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid

C16H18N2O3S2 — CID 119359286

IUPAC2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid
SMILESCc1nc(CSc2ccccc2C(=O)N(C)C(C)C(=O)O)cs1
InChIInChI=1S/C16H18N2O3S2/c1-10(16(20)21)18(3)15(19)13-6-4-5-7-14(13)23-9-12-8-22-11(2)17-12/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyFWYCGLHBOQGMLV-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.29
Rot. Bonds6

About 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid

2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid (PubChem CID 119359286) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid
PubChem CID119359286
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid
SMILESCc1nc(CSc2ccccc2C(=O)N(C)C(C)C(=O)O)cs1
InChIInChI=1S/C16H18N2O3S2/c1-10(16(20)21)18(3)15(19)13-6-4-5-7-14(13)23-9-12-8-22-11(2)17-12/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyFWYCGLHBOQGMLV-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504060
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
N-(6-methylheptan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55506970
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241424
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55504209
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 46599115
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 37491736
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 60553708

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid (CID 119359286) is 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid is Cc1nc(CSc2ccccc2C(=O)N(C)C(C)C(=O)O)cs1.
What is the InChIKey of 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid?
The InChIKey is FWYCGLHBOQGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-10(16(20)21)18(3)15(19)13-6-4-5-7-14(13)23-9-12-8-22-11(2)17-12/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid?
2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid has a molecular weight of 350.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).