2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole

C13H16N2O3S2 — CID 75476939

IUPAC2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole
SMILESCCOc1cccc(CS(=O)(=O)Cc2ncc(C)s2)n1
InChIInChI=1S/C13H16N2O3S2/c1-3-18-12-6-4-5-11(15-12)8-20(16,17)9-13-14-7-10(2)19-13/h4-7H,3,8-9H2,1-2H3
InChIKeyVWENOZFJNWQIJQ-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.36
Rot. Bonds6

About 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole

2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole (PubChem CID 75476939) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole
PubChem CID75476939
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole
SMILESCCOc1cccc(CS(=O)(=O)Cc2ncc(C)s2)n1
InChIInChI=1S/C13H16N2O3S2/c1-3-18-12-6-4-5-11(15-12)8-20(16,17)9-13-14-7-10(2)19-13/h4-7H,3,8-9H2,1-2H3
InChIKeyVWENOZFJNWQIJQ-UHFFFAOYSA-N
XLogP2.36
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole (CID 75476939) is 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole is CCOc1cccc(CS(=O)(=O)Cc2ncc(C)s2)n1.
What is the InChIKey of 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole?
The InChIKey is VWENOZFJNWQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-3-18-12-6-4-5-11(15-12)8-20(16,17)9-13-14-7-10(2)19-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole?
2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole has a molecular weight of 312.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-2-pyridinyl)methylsulfonylmethyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 75476939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).