2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole

C17H23NO2S2 — CID 47080012

IUPAC2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole
SMILESCc1ccc(CS(=O)(=O)Cc2csc(CCC(C)C)n2)cc1
InChIInChI=1S/C17H23NO2S2/c1-13(2)4-9-17-18-16(10-21-17)12-22(19,20)11-15-7-5-14(3)6-8-15/h5-8,10,13H,4,9,11-12H2,1-3H3
InChIKeyUWCPNUNCGPJNGF-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.16
Rot. Bonds7

About 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole

2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole (PubChem CID 47080012) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole
PubChem CID47080012
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC Name2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole
SMILESCc1ccc(CS(=O)(=O)Cc2csc(CCC(C)C)n2)cc1
InChIInChI=1S/C17H23NO2S2/c1-13(2)4-9-17-18-16(10-21-17)12-22(19,20)11-15-7-5-14(3)6-8-15/h5-8,10,13H,4,9,11-12H2,1-3H3
InChIKeyUWCPNUNCGPJNGF-UHFFFAOYSA-N
XLogP4.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole (CID 47080012) is 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole is Cc1ccc(CS(=O)(=O)Cc2csc(CCC(C)C)n2)cc1.
What is the InChIKey of 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is UWCPNUNCGPJNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-13(2)4-9-17-18-16(10-21-17)12-22(19,20)11-15-7-5-14(3)6-8-15/h5-8,10,13H,4,9,11-12H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole?
2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 337.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 47080012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).