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

C17H16N2S2 — CID 92760742

IUPAC2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3ccccn3)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-13-5-7-14(8-6-13)10-17-19-15(12-21-17)11-20-16-4-2-3-9-18-16/h2-9,12H,10-11H2,1H3
InChIKeyLBJFLECJEJPNTC-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.73
Rot. Bonds5

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

2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 92760742) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole
PubChem CID92760742
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3ccccn3)cs2)cc1
InChIInChI=1S/C17H16N2S2/c1-13-5-7-14(8-6-13)10-17-19-15(12-21-17)11-20-16-4-2-3-9-18-16/h2-9,12H,10-11H2,1H3
InChIKeyLBJFLECJEJPNTC-UHFFFAOYSA-N
XLogP4.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.73
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-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole (CID 92760742) is 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole is Cc1ccc(Cc2nc(CSc3ccccn3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is LBJFLECJEJPNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-13-5-7-14(8-6-13)10-17-19-15(12-21-17)11-20-16-4-2-3-9-18-16/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole?
2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 312.46 g/mol, XLogP of 4.73, 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-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 92760742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).