2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline

C17H16N2S — CID 62331131

IUPAC2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(Cc2nc(-c3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S/c1-12-6-8-13(9-7-12)10-17-19-16(11-20-17)14-4-2-3-5-15(14)18/h2-9,11H,10,18H2,1H3
InChIKeyIIKNPEHKLBBJOF-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.29
Rot. Bonds3

About 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline

2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 62331131) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID62331131
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccc(Cc2nc(-c3ccccc3N)cs2)cc1
InChIInChI=1S/C17H16N2S/c1-12-6-8-13(9-7-12)10-17-19-16(11-20-17)14-4-2-3-5-15(14)18/h2-9,11H,10,18H2,1H3
InChIKeyIIKNPEHKLBBJOF-UHFFFAOYSA-N
XLogP4.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 62331131) is 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline is Cc1ccc(Cc2nc(-c3ccccc3N)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is IIKNPEHKLBBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-6-8-13(9-7-12)10-17-19-16(11-20-17)14-4-2-3-5-15(14)18/h2-9,11H,10,18H2,1H3.
What are the key properties of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 280.40 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 62331131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).