2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate

C18H23N2O3S- — CID 9156118

IUPAC2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C(C)(C)C)c(OCCNc2nc(C)c(C(=O)[O-])s2)c1
InChIInChI=1S/C18H24N2O3S/c1-11-6-7-13(18(3,4)5)14(10-11)23-9-8-19-17-20-12(2)15(24-17)16(21)22/h6-7,10H,8-9H2,1-5H3,(H,19,20)(H,21,22)/p-1
InChIKeyDRUSVIQKBGMSEB-UHFFFAOYSA-M
MW347.46 g/mol
LogP2.91
Rot. Bonds6

About 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate

2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9156118) has the molecular formula C18H23N2O3S- and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9156118
Molecular FormulaC18H23N2O3S-
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C(C)(C)C)c(OCCNc2nc(C)c(C(=O)[O-])s2)c1
InChIInChI=1S/C18H24N2O3S/c1-11-6-7-13(18(3,4)5)14(10-11)23-9-8-19-17-20-12(2)15(24-17)16(21)22/h6-7,10H,8-9H2,1-5H3,(H,19,20)(H,21,22)/p-1
InChIKeyDRUSVIQKBGMSEB-UHFFFAOYSA-M
XLogP2.91
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.91
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

2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156102
4-methyl-2-[2-(2-phenylphenoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 9156219
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745548
2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9149194
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416216
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9156014
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
4-methyl-2-[2-(2-methylphenoxy)ethylamino]-N-phenyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 163329790
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 9156118) is 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc(C(C)(C)C)c(OCCNc2nc(C)c(C(=O)[O-])s2)c1.
What is the InChIKey of 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DRUSVIQKBGMSEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N2O3S/c1-11-6-7-13(18(3,4)5)14(10-11)23-9-8-19-17-20-12(2)15(24-17)16(21)22/h6-7,10H,8-9H2,1-5H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9156118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).