4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid

C17H20N2O4S — CID 9147936

IUPAC4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1cccc(CNC(=O)Cc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C17H20N2O4S/c1-3-7-23-13-6-4-5-12(8-13)10-18-14(20)9-15-19-11(2)16(24-15)17(21)22/h4-6,8H,3,7,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyAYCXEBDJTLBHMV-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.80
Rot. Bonds8

About 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 9147936) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID9147936
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCOc1cccc(CNC(=O)Cc2nc(C)c(C(=O)O)s2)c1
InChIInChI=1S/C17H20N2O4S/c1-3-7-23-13-6-4-5-12(8-13)10-18-14(20)9-15-19-11(2)16(24-15)17(21)22/h4-6,8H,3,7,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyAYCXEBDJTLBHMV-UHFFFAOYSA-N
XLogP2.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9147935
2-[2-[(4-ethoxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9147635
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-benzylacetamide
CID 9232883
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969593
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55804099
N-[(3-butoxyphenyl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 55787475
2-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 9233075
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
2-[2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 9147936) is 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid is CCCOc1cccc(CNC(=O)Cc2nc(C)c(C(=O)O)s2)c1.
What is the InChIKey of 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AYCXEBDJTLBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-7-23-13-6-4-5-12(8-13)10-18-14(20)9-15-19-11(2)16(24-15)17(21)22/h4-6,8H,3,7,9-10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9147936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).