2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole

C14H17NO3S2 — CID 71972669

IUPAC2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nc(C)c(C)s2)c1
InChIInChI=1S/C14H17NO3S2/c1-10-11(2)19-14(15-10)9-20(16,17)8-12-5-4-6-13(7-12)18-3/h4-7H,8-9H2,1-3H3
InChIKeyQJLSRLYLAYAEOY-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole

2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole (PubChem CID 71972669) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole
PubChem CID71972669
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole
SMILESCOc1cccc(CS(=O)(=O)Cc2nc(C)c(C)s2)c1
InChIInChI=1S/C14H17NO3S2/c1-10-11(2)19-14(15-10)9-20(16,17)8-12-5-4-6-13(7-12)18-3/h4-7H,8-9H2,1-3H3
InChIKeyQJLSRLYLAYAEOY-UHFFFAOYSA-N
XLogP2.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole (CID 71972669) is 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole is COc1cccc(CS(=O)(=O)Cc2nc(C)c(C)s2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is QJLSRLYLAYAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-10-11(2)19-14(15-10)9-20(16,17)8-12-5-4-6-13(7-12)18-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole?
2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 311.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfonylmethyl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 71972669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).