2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

C18H15F3N2O4S2 — CID 178157397

IUPAC2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESC=C(C)c1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H15F3N2O4S2/c1-4-29(25,26)15-7-11(10(2)3)9-22-16(15)17-23-13-8-12(5-6-14(13)27-17)28(24)18(19,20)21/h5-9H,2,4H2,1,3H3
InChIKeyHFONWWUOSKMKQQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.34
Rot. Bonds5

About 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (PubChem CID 178157397) has the molecular formula C18H15F3N2O4S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
PubChem CID178157397
Molecular FormulaC18H15F3N2O4S2
Molecular Weight444.46 g/mol
Exact Mass444.04
IUPAC Name2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESC=C(C)c1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H15F3N2O4S2/c1-4-29(25,26)15-7-11(10(2)3)9-22-16(15)17-23-13-8-12(5-6-14(13)27-17)28(24)18(19,20)21/h5-9H,2,4H2,1,3H3
InChIKeyHFONWWUOSKMKQQ-UHFFFAOYSA-N
XLogP4.34
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157387
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
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
CID 146536052
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-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
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
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
CID 118100358

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (CID 178157397) is 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is C=C(C)c1cnc(-c2nc3cc(S(=O)C(F)(F)F)ccc3o2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The InChIKey is HFONWWUOSKMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S2/c1-4-29(25,26)15-7-11(10(2)3)9-22-16(15)17-23-13-8-12(5-6-14(13)27-17)28(24)18(19,20)21/h5-9H,2,4H2,1,3H3.
What are the key properties of 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole has a molecular weight of 444.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is sourced from PubChem (CID 178157397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).