4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C15H16N2O3S — CID 27407172

IUPAC4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)CCC(=O)O)s2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)8-12-9-16-15(21-12)17-13(18)6-7-14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyUYOMCTVKDSZEJA-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.85
Rot. Bonds6

About 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 27407172) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID27407172
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)CCC(=O)O)s2)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)8-12-9-16-15(21-12)17-13(18)6-7-14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyUYOMCTVKDSZEJA-UHFFFAOYSA-N
XLogP2.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
2-ethoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 18827616
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 24596759
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24555597
3-(4-acetyl-5-methylfuran-2-yl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24506115
2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31484325
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
2-(4-butylanilino)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2240008
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840
3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 24598681

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 27407172) is 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(Cc2cnc(NC(=O)CCC(=O)O)s2)cc1.
What is the InChIKey of 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UYOMCTVKDSZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-2-4-11(5-3-10)8-12-9-16-15(21-12)17-13(18)6-7-14(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 27407172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).