4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate

C18H21N2O4S- — CID 9155148

IUPAC4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C)c(OCCNC(=O)Cc2nc(C)c(C(=O)[O-])s2)c1C
InChIInChI=1S/C18H22N2O4S/c1-10-5-6-11(2)16(12(10)3)24-8-7-19-14(21)9-15-20-13(4)17(25-15)18(22)23/h5-6H,7-9H2,1-4H3,(H,19,21)(H,22,23)/p-1
InChIKeyWMLQRAYKUPKQRM-UHFFFAOYSA-M
MW361.44 g/mol
LogP1.48
Rot. Bonds7

About 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate (PubChem CID 9155148) has the molecular formula C18H21N2O4S- and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
PubChem CID9155148
Molecular FormulaC18H21N2O4S-
Molecular Weight361.44 g/mol
Exact Mass361.12
IUPAC Name4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C)c(OCCNC(=O)Cc2nc(C)c(C(=O)[O-])s2)c1C
InChIInChI=1S/C18H22N2O4S/c1-10-5-6-11(2)16(12(10)3)24-8-7-19-14(21)9-15-20-13(4)17(25-15)18(22)23/h5-6H,7-9H2,1-4H3,(H,19,21)(H,22,23)/p-1
InChIKeyWMLQRAYKUPKQRM-UHFFFAOYSA-M
XLogP1.48
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
2-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155036
2-[2-[2-(3,4-dimethylphenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155066
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9147935
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
2-[2-[2-(2,5-dichlorophenoxy)ethylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9155230
2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9148006
4-methoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101108
2-(3-bromophenyl)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101145
4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9154388

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate (CID 9155148) is 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate is Cc1ccc(C)c(OCCNC(=O)Cc2nc(C)c(C(=O)[O-])s2)c1C.
What is the InChIKey of 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is WMLQRAYKUPKQRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O4S/c1-10-5-6-11(2)16(12(10)3)24-8-7-19-14(21)9-15-20-13(4)17(25-15)18(22)23/h5-6H,7-9H2,1-4H3,(H,19,21)(H,22,23)/p-1.
What are the key properties of 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate?
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9155148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).