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

C19H25N2O3S- — CID 9156102

IUPAC2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(OCCNc2nc(C)c(C(=O)[O-])s2)c(C(C)(C)C)c1
InChIInChI=1S/C19H26N2O3S/c1-6-13-7-8-15(14(11-13)19(3,4)5)24-10-9-20-18-21-12(2)16(25-18)17(22)23/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)(H,22,23)/p-1
InChIKeyQZTBGBZVMIXDPB-UHFFFAOYSA-M
MW361.49 g/mol
LogP3.17
Rot. Bonds7

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

2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9156102) has the molecular formula C19H25N2O3S- and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9156102
Molecular FormulaC19H25N2O3S-
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(OCCNc2nc(C)c(C(=O)[O-])s2)c(C(C)(C)C)c1
InChIInChI=1S/C19H26N2O3S/c1-6-13-7-8-15(14(11-13)19(3,4)5)24-10-9-20-18-21-12(2)16(25-18)17(22)23/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)(H,22,23)/p-1
InChIKeyQZTBGBZVMIXDPB-UHFFFAOYSA-M
XLogP3.17
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.17
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-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156118
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-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
4-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2-(methylamino)butan-1-ol
CID 64804920
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9156014
2-[2-[2-(2-tert-butyl-4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159576
2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149454
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149425

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 9156102) is 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(OCCNc2nc(C)c(C(=O)[O-])s2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QZTBGBZVMIXDPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N2O3S/c1-6-13-7-8-15(14(11-13)19(3,4)5)24-10-9-20-18-21-12(2)16(25-18)17(22)23/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate?
2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.17, 7 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-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9156102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).