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

C16H15NS3 — CID 46083247

IUPAC2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3cccs3)cs2)cc1
InChIInChI=1S/C16H15NS3/c1-12-4-6-13(7-5-12)9-15-17-14(10-19-15)11-20-16-3-2-8-18-16/h2-8,10H,9,11H2,1H3
InChIKeyYSALMEWAGYRFOH-UHFFFAOYSA-N
MW317.50 g/mol
LogP5.40
Rot. Bonds5

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

2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 46083247) has the molecular formula C16H15NS3 and a molecular weight of 317.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole
PubChem CID46083247
Molecular FormulaC16H15NS3
Molecular Weight317.50 g/mol
Exact Mass317.04
IUPAC Name2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3cccs3)cs2)cc1
InChIInChI=1S/C16H15NS3/c1-12-4-6-13(7-5-12)9-15-17-14(10-19-15)11-20-16-3-2-8-18-16/h2-8,10H,9,11H2,1H3
InChIKeyYSALMEWAGYRFOH-UHFFFAOYSA-N
XLogP5.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.50
LogP ≤ 55.40
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-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole (CID 46083247) is 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole is Cc1ccc(Cc2nc(CSc3cccs3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is YSALMEWAGYRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS3/c1-12-4-6-13(7-5-12)9-15-17-14(10-19-15)11-20-16-3-2-8-18-16/h2-8,10H,9,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole?
2-[(4-methylphenyl)methyl]-4-(thiophen-2-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 317.50 g/mol, XLogP of 5.40, 5 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-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 46083247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).