2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C18H22N2O5S — CID 119244720

IUPAC2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)NCc2nc(C(=O)O)cs2)ccc1OCCC(C)C
InChIInChI=1S/C18H22N2O5S/c1-11(2)6-7-25-14-5-4-12(8-15(14)24-3)17(21)19-9-16-20-13(10-26-16)18(22)23/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyXEIZNLKPLJLVAI-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.20
Rot. Bonds9

About 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244720) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244720
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)NCc2nc(C(=O)O)cs2)ccc1OCCC(C)C
InChIInChI=1S/C18H22N2O5S/c1-11(2)6-7-25-14-5-4-12(8-15(14)24-3)17(21)19-9-16-20-13(10-26-16)18(22)23/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyXEIZNLKPLJLVAI-UHFFFAOYSA-N
XLogP3.20
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-butoxy-3-ethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245284
2-[[(3-cyclopentyloxy-4-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527073
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 87043392
N-[(4-fluorophenyl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112791004
2-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245161
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
2-[[5-methyl-2-(3-methylbutoxy)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786265
3,4-dimethoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 71691502
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(2-hydroxy-3-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381219

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244720) is 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is COc1cc(C(=O)NCc2nc(C(=O)O)cs2)ccc1OCCC(C)C.
What is the InChIKey of 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XEIZNLKPLJLVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-11(2)6-7-25-14-5-4-12(8-15(14)24-3)17(21)19-9-16-20-13(10-26-16)18(22)23/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).