2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole

C15H14N2O2S2 — CID 118581453

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C)ccc2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-21(18,19)13-5-4-8-16-14(13)15-17-11-9-10(2)6-7-12(11)20-15/h4-9H,3H2,1-2H3
InChIKeyRWVGACDWBVLFPH-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.46
Rot. Bonds3

About 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole

2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole (PubChem CID 118581453) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole
PubChem CID118581453
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C)ccc2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-21(18,19)13-5-4-8-16-14(13)15-17-11-9-10(2)6-7-12(11)20-15/h4-9H,3H2,1-2H3
InChIKeyRWVGACDWBVLFPH-UHFFFAOYSA-N
XLogP3.46
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole (CID 118581453) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C)ccc2s1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole?
The InChIKey is RWVGACDWBVLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-3-21(18,19)13-5-4-8-16-14(13)15-17-11-9-10(2)6-7-12(11)20-15/h4-9H,3H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole has a molecular weight of 318.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 118581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).