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

C15H10ClF3N2OS — CID 90338144

IUPAC6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1
InChIInChI=1S/C15H10ClF3N2OS/c1-2-23-12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)22-14/h3-7H,2H2,1H3
InChIKeyKIXLGQHBLGLXIA-UHFFFAOYSA-N
MW358.77 g/mol
LogP5.67
Rot. Bonds3

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

6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 90338144) has the molecular formula C15H10ClF3N2OS and a molecular weight of 358.77 g/mol. Its IUPAC name is 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID90338144
Molecular FormulaC15H10ClF3N2OS
Molecular Weight358.77 g/mol
Exact Mass358.02
IUPAC Name6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1
InChIInChI=1S/C15H10ClF3N2OS/c1-2-23-12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)22-14/h3-7H,2H2,1H3
InChIKeyKIXLGQHBLGLXIA-UHFFFAOYSA-N
XLogP5.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155510664
2-(5-Chloro-2-pyridinyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 53238370
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-benzoxazole
CID 8105266
1-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 16263847
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,3-benzoxazole
CID 901056
N-[(2,5-Difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-YL)methyl]-2-(propylsulfanyl)pyridine-3-carboxamide
CID 46100593
N-[(5-Chloro-1,3-benzoxazol-2-YL)methyl]-N-[(4-fluorophenyl)methyl]-2-(propylsulfanyl)pyridine-3-carboxamide
CID 46100602
2-(3,5-Dichloropyridin-4-yl)-5-(trifluoromethyl)benzoxazole
CID 51030999
2-(3-Chloropyridin-4-yl)-5-(trifluoromethyl)benzoxazole
CID 51346945
2-(3-Chloro-4-pyridinyl)-5-(1,1,1,2-tetrafluoropropan-2-yl)-1,3-benzoxazole
CID 58148096
2-(3-Chloro-4-pyridinyl)-6-fluoro-5-methyl-1,3-benzoxazole
CID 58148160
2-(3-Chloro-4-pyridinyl)-4-fluoro-5-methyl-1,3-benzoxazole
CID 58148194

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 90338144) is 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CCSc1cccnc1-c1nc2cc(C(F)(F)F)c(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is KIXLGQHBLGLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2OS/c1-2-23-12-4-3-5-20-13(12)14-21-10-6-8(15(17,18)19)9(16)7-11(10)22-14/h3-7H,2H2,1H3.
What are the key properties of 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 358.77 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 90338144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).