2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C16H18N2O4S — CID 120687741

IUPAC2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O4S/c1-3-12(10-4-6-11(22-2)7-5-10)15(19)17-8-14-18-13(9-23-14)16(20)21/h4-7,9,12H,3,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYCHONIWCDVTFMX-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.66
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120687741) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120687741
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(OC)cc1
InChIInChI=1S/C16H18N2O4S/c1-3-12(10-4-6-11(22-2)7-5-10)15(19)17-8-14-18-13(9-23-14)16(20)21/h4-7,9,12H,3,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyYCHONIWCDVTFMX-UHFFFAOYSA-N
XLogP2.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(2-bromo-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380269
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527049
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
5-[[2-(4-methoxyphenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687189
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120687741) is 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCC(C(=O)NCc1nc(C(=O)O)cs1)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YCHONIWCDVTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-12(10-4-6-11(22-2)7-5-10)15(19)17-8-14-18-13(9-23-14)16(20)21/h4-7,9,12H,3,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120687741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).