3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid

C14H14N2O3S — CID 63021821

IUPAC3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2cscn2)cc1
InChIInChI=1S/C14H14N2O3S/c1-10-2-4-11(5-3-10)16(7-6-13(17)18)14(19)12-8-20-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyZWMFWPNMVJJRIS-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.57
Rot. Bonds5

About 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid

3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid (PubChem CID 63021821) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
PubChem CID63021821
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2cscn2)cc1
InChIInChI=1S/C14H14N2O3S/c1-10-2-4-11(5-3-10)16(7-6-13(17)18)14(19)12-8-20-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyZWMFWPNMVJJRIS-UHFFFAOYSA-N
XLogP2.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60844375
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119190716
N-benzyl-N-phenyl-1,3-thiazole-4-carboxamide
CID 62044821
3-[cyclopropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 63024405
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-[benzyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 138044082
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
CID 60830591
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-(4-methyl-N-[(E)-2-methylpent-2-enoyl]anilino)propanoic acid
CID 60844382
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-(N-(2-methoxy-2-methylpropanoyl)-4-methylanilino)propanoic acid
CID 103018278
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid (CID 63021821) is 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)c2cscn2)cc1.
What is the InChIKey of 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid?
The InChIKey is ZWMFWPNMVJJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-10-2-4-11(5-3-10)16(7-6-13(17)18)14(19)12-8-20-9-15-12/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid?
3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid is sourced from PubChem (CID 63021821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).