3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one

C15H14N2OS2 — CID 82028028

IUPAC3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(N)cc2)c1-c1cccs1
InChIInChI=1S/C15H14N2OS2/c1-10-14(13-3-2-8-19-13)17(15(18)20-10)9-11-4-6-12(16)7-5-11/h2-8H,9,16H2,1H3
InChIKeyRVYUUKBHSPYXGK-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.58
Rot. Bonds3

About 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one

3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one (PubChem CID 82028028) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one
PubChem CID82028028
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(N)cc2)c1-c1cccs1
InChIInChI=1S/C15H14N2OS2/c1-10-14(13-3-2-8-19-13)17(15(18)20-10)9-11-4-6-12(16)7-5-11/h2-8H,9,16H2,1H3
InChIKeyRVYUUKBHSPYXGK-UHFFFAOYSA-N
XLogP3.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 92936579
4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 110005307
4-[2-methyl-2-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)propyl]aniline
CID 82163452
3-[(4-aminophenyl)methyl]-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 82342137
4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]benzonitrile
CID 63312573
1-(naphthalen-2-ylmethyl)-2-thiophen-2-ylbenzimidazole
CID 4305398
(2-methyl-3-thiophen-2-ylimidazo[2,1-b][1,3]thiazol-6-yl)methanamine
CID 82062044
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310780
3-[(4-aminophenyl)methyl]-4-(2-methoxyphenyl)-1,3-thiazol-2-one
CID 92936578
1-[(4-butan-2-ylphenyl)methyl]-2-thiophen-2-ylbenzimidazole
CID 17000265
3-[4-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990289
4-[(7-hydroxy-2-thiophen-2-ylbenzimidazol-1-yl)methyl]benzenesulfonamide
CID 142707215

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one (CID 82028028) is 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one is Cc1sc(=O)n(Cc2ccc(N)cc2)c1-c1cccs1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one?
The InChIKey is RVYUUKBHSPYXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-10-14(13-3-2-8-19-13)17(15(18)20-10)9-11-4-6-12(16)7-5-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one?
3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one has a molecular weight of 302.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-one is sourced from PubChem (CID 82028028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).