2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H19N2O2S- — CID 9149194

IUPAC2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCc2ccc(C(C)(C)C)cc2)sc1C(=O)[O-]
InChIInChI=1S/C16H20N2O2S/c1-10-13(14(19)20)21-15(18-10)17-9-11-5-7-12(8-6-11)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1
InChIKeyJDBCCCMEQSNOIK-UHFFFAOYSA-M
MW303.41 g/mol
LogP2.72
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate

2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9149194) has the molecular formula C16H19N2O2S- and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9149194
Molecular FormulaC16H19N2O2S-
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCc2ccc(C(C)(C)C)cc2)sc1C(=O)[O-]
InChIInChI=1S/C16H20N2O2S/c1-10-13(14(19)20)21-15(18-10)17-9-11-5-7-12(8-6-11)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1
InChIKeyJDBCCCMEQSNOIK-UHFFFAOYSA-M
XLogP2.72
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-tert-butyl-4-ethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156102
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9149034
2-[2-(2-tert-butyl-5-methylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9156118
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
methyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80569959
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]phenol
CID 115691416
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
methyl 2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423142
methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570146
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
4-methyl-2-[2-(2-phenylphenoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 9156219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 9149194) is 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NCc2ccc(C(C)(C)C)cc2)sc1C(=O)[O-].
What is the InChIKey of 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JDBCCCMEQSNOIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O2S/c1-10-13(14(19)20)21-15(18-10)17-9-11-5-7-12(8-6-11)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9149194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).