2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

C15H16N2O5S — CID 9148029

IUPAC2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(CNC(=O)Cc2nc(CC(=O)O)cs2)c1O
InChIInChI=1S/C15H16N2O5S/c1-22-11-4-2-3-9(15(11)21)7-16-12(18)6-13-17-10(8-23-13)5-14(19)20/h2-4,8,21H,5-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFEHHKJXHGXUNMH-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.34
Rot. Bonds7

About 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9148029) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9148029
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cccc(CNC(=O)Cc2nc(CC(=O)O)cs2)c1O
InChIInChI=1S/C15H16N2O5S/c1-22-11-4-2-3-9(15(11)21)7-16-12(18)6-13-17-10(8-23-13)5-14(19)20/h2-4,8,21H,5-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFEHHKJXHGXUNMH-UHFFFAOYSA-N
XLogP1.34
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
N-[(2-methoxyphenyl)methyl]-2-[2-(2-phenylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389773
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
2-N,6-N-bis[(2-hydroxy-3-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 155884619
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29454557
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 46427782
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
N-[(2-methoxyphenyl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17435695
2-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9153801
2-[[2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 45492200
2-[2-[[3-(3-methoxyphenyl)butanoylamino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 138049554
N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55583357

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid (CID 9148029) is 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is COc1cccc(CNC(=O)Cc2nc(CC(=O)O)cs2)c1O.
What is the InChIKey of 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FEHHKJXHGXUNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-11-4-2-3-9(15(11)21)7-16-12(18)6-13-17-10(8-23-13)5-14(19)20/h2-4,8,21H,5-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 336.37 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).