2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole

C17H17NS3 — CID 46083250

IUPAC2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSCc3cccs3)cs2)cc1
InChIInChI=1S/C17H17NS3/c1-13-4-6-14(7-5-13)9-17-18-15(11-21-17)10-19-12-16-3-2-8-20-16/h2-8,11H,9-10,12H2,1H3
InChIKeyHOPXVKKGZOXIHG-UHFFFAOYSA-N
MW331.53 g/mol
LogP5.54
Rot. Bonds6

About 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole

2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole (PubChem CID 46083250) has the molecular formula C17H17NS3 and a molecular weight of 331.53 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole
PubChem CID46083250
Molecular FormulaC17H17NS3
Molecular Weight331.53 g/mol
Exact Mass331.05
IUPAC Name2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSCc3cccs3)cs2)cc1
InChIInChI=1S/C17H17NS3/c1-13-4-6-14(7-5-13)9-17-18-15(11-21-17)10-19-12-16-3-2-8-20-16/h2-8,11H,9-10,12H2,1H3
InChIKeyHOPXVKKGZOXIHG-UHFFFAOYSA-N
XLogP5.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole (CID 46083250) is 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole is Cc1ccc(Cc2nc(CSCc3cccs3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole?
The InChIKey is HOPXVKKGZOXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS3/c1-13-4-6-14(7-5-13)9-17-18-15(11-21-17)10-19-12-16-3-2-8-20-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole?
2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole has a molecular weight of 331.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylmethylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 46083250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).