3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid

C15H16N2O3S — CID 60832816

IUPAC3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)c2ccccc2)s1
InChIInChI=1S/C15H16N2O3S/c1-10-14(21-11(2)16-10)15(20)17(9-8-13(18)19)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyDBZLCDSFGIPJSB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.88
Rot. Bonds5

About 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid

3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid (PubChem CID 60832816) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
PubChem CID60832816
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
SMILESCc1nc(C)c(C(=O)N(CCC(=O)O)c2ccccc2)s1
InChIInChI=1S/C15H16N2O3S/c1-10-14(21-11(2)16-10)15(20)17(9-8-13(18)19)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyDBZLCDSFGIPJSB-UHFFFAOYSA-N
XLogP2.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The IUPAC name of 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid (CID 60832816) is 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The canonical SMILES for 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid is Cc1nc(C)c(C(=O)N(CCC(=O)O)c2ccccc2)s1.
What is the InChIKey of 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The InChIKey is DBZLCDSFGIPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-14(21-11(2)16-10)15(20)17(9-8-13(18)19)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 60832816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).