2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

C17H11F3N2O4S2 — CID 178157387

IUPAC2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESC#Cc1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H11F3N2O4S2/c1-3-10-7-14(28(24,25)4-2)15(21-9-10)16-22-12-8-11(5-6-13(12)26-16)27(23)17(18,19)20/h1,5-9H,4H2,2H3
InChIKeyAWKCWDORAMVVNG-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.29
Rot. Bonds4

About 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (PubChem CID 178157387) has the molecular formula C17H11F3N2O4S2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
PubChem CID178157387
Molecular FormulaC17H11F3N2O4S2
Molecular Weight428.41 g/mol
Exact Mass428.01
IUPAC Name2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESC#Cc1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C17H11F3N2O4S2/c1-3-10-7-14(28(24,25)4-2)15(21-9-10)16-22-12-8-11(5-6-13(12)26-16)27(23)17(18,19)20/h1,5-9H,4H2,2H3
InChIKeyAWKCWDORAMVVNG-UHFFFAOYSA-N
XLogP3.29
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 178157418
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038781
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
CID 118100358
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
CID 146536052
2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
CID 158053010

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (CID 178157387) is 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is C#Cc1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The InChIKey is AWKCWDORAMVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4S2/c1-3-10-7-14(28(24,25)4-2)15(21-9-10)16-22-12-8-11(5-6-13(12)26-16)27(23)17(18,19)20/h1,5-9H,4H2,2H3.
What are the key properties of 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole has a molecular weight of 428.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is sourced from PubChem (CID 178157387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).