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

C18H17NS2 — CID 46083246

IUPAC2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3ccccc3)cs2)cc1
InChIInChI=1S/C18H17NS2/c1-14-7-9-15(10-8-14)11-18-19-16(13-21-18)12-20-17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3
InChIKeyIDOVNIRDIUGUSL-UHFFFAOYSA-N
MW311.48 g/mol
LogP5.33
Rot. Bonds5

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

2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole (PubChem CID 46083246) has the molecular formula C18H17NS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole
PubChem CID46083246
Molecular FormulaC18H17NS2
Molecular Weight311.48 g/mol
Exact Mass311.08
IUPAC Name2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole
SMILESCc1ccc(Cc2nc(CSc3ccccc3)cs2)cc1
InChIInChI=1S/C18H17NS2/c1-14-7-9-15(10-8-14)11-18-19-16(13-21-18)12-20-17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3
InChIKeyIDOVNIRDIUGUSL-UHFFFAOYSA-N
XLogP5.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole (CID 46083246) is 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole is Cc1ccc(Cc2nc(CSc3ccccc3)cs2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole?
The InChIKey is IDOVNIRDIUGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS2/c1-14-7-9-15(10-8-14)11-18-19-16(13-21-18)12-20-17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole?
2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole has a molecular weight of 311.48 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-(phenylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 46083246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).