6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C15H10ClF3N2O3S — CID 76955661

IUPAC6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1
InChIInChI=1S/C15H10ClF3N2O3S/c1-2-25(22,23)12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)24-14/h3-7H,2H2,1H3
InChIKeyNPPTWJRSPWLOKC-UHFFFAOYSA-N
MW390.77 g/mol
LogP4.36
Rot. Bonds3

About 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 76955661) has the molecular formula C15H10ClF3N2O3S and a molecular weight of 390.77 g/mol. Its IUPAC name is 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID76955661
Molecular FormulaC15H10ClF3N2O3S
Molecular Weight390.77 g/mol
Exact Mass390.01
IUPAC Name6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1
InChIInChI=1S/C15H10ClF3N2O3S/c1-2-25(22,23)12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)24-14/h3-7H,2H2,1H3
InChIKeyNPPTWJRSPWLOKC-UHFFFAOYSA-N
XLogP4.36
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 76955661) is 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is NPPTWJRSPWLOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3S/c1-2-25(22,23)12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)24-14/h3-7H,2H2,1H3.
What are the key properties of 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 390.77 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 76955661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).