2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C18H22N2O5S — CID 119245284

IUPAC2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NCc2nc(C(=O)O)cs2)cc1OCC
InChIInChI=1S/C18H22N2O5S/c1-3-5-8-25-14-7-6-12(9-15(14)24-4-2)17(21)19-10-16-20-13(11-26-16)18(22)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyMLTJZRJIKMLJES-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.35
Rot. Bonds10

About 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245284) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245284
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)NCc2nc(C(=O)O)cs2)cc1OCC
InChIInChI=1S/C18H22N2O5S/c1-3-5-8-25-14-7-6-12(9-15(14)24-4-2)17(21)19-10-16-20-13(11-26-16)18(22)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyMLTJZRJIKMLJES-UHFFFAOYSA-N
XLogP3.35
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244720
2-[[[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687751
4-butoxy-3-ethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771163
2-[3-(2-ethoxyphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 94760687
2-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245161
2-[[(3-cyclopentyloxy-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527073
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
4-butoxy-3-ethoxy-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771002
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245284) is 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CCCCOc1ccc(C(=O)NCc2nc(C(=O)O)cs2)cc1OCC.
What is the InChIKey of 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MLTJZRJIKMLJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-5-8-25-14-7-6-12(9-15(14)24-4-2)17(21)19-10-16-20-13(11-26-16)18(22)23/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).