methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate

C15H18N2O2S — CID 114358824

IUPACmethyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(N)cc2)nc1C(C)(C)C
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)12-11(14(18)19-4)20-13(17-12)9-5-7-10(16)8-6-9/h5-8H,16H2,1-4H3
InChIKeyQZIFHUMJMDFZSV-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.48
Rot. Bonds2

About methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate

methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 114358824) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID114358824
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(N)cc2)nc1C(C)(C)C
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)12-11(14(18)19-4)20-13(17-12)9-5-7-10(16)8-6-9/h5-8H,16H2,1-4H3
InChIKeyQZIFHUMJMDFZSV-UHFFFAOYSA-N
XLogP3.48
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate (CID 114358824) is methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(N)cc2)nc1C(C)(C)C.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is QZIFHUMJMDFZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(2,3)12-11(14(18)19-4)20-13(17-12)9-5-7-10(16)8-6-9/h5-8H,16H2,1-4H3.
What are the key properties of methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate?
methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114358824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).