2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid

C15H18N2O2S — CID 114358894

IUPAC2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(Cc2ccc(N)cc2)sc1C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)13-12(14(18)19)20-11(17-13)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3,(H,18,19)
InChIKeyNIRDGGYBVTXBAJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.31
Rot. Bonds3

About 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid

2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114358894) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID114358894
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(Cc2ccc(N)cc2)sc1C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)13-12(14(18)19)20-11(17-13)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3,(H,18,19)
InChIKeyNIRDGGYBVTXBAJ-UHFFFAOYSA-N
XLogP3.31
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 114358894) is 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(Cc2ccc(N)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NIRDGGYBVTXBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(2,3)13-12(14(18)19)20-11(17-13)8-9-4-6-10(16)7-5-9/h4-7H,8,16H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114358894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).