2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole

C14H11F2N3OS — CID 56655725

IUPAC2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
SMILESCCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C14H11F2N3OS/c1-2-9-7-8-17-13(18-9)21-14(15,16)12-19-10-5-3-4-6-11(10)20-12/h3-8H,2H2,1H3
InChIKeyNPBTVLOCJVUFLF-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.02
Rot. Bonds4

About 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole

2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole (PubChem CID 56655725) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
PubChem CID56655725
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
SMILESCCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
InChIInChI=1S/C14H11F2N3OS/c1-2-9-7-8-17-13(18-9)21-14(15,16)12-19-10-5-3-4-6-11(10)20-12/h3-8H,2H2,1H3
InChIKeyNPBTVLOCJVUFLF-UHFFFAOYSA-N
XLogP4.02
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole (CID 56655725) is 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole is CCc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1.
What is the InChIKey of 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The InChIKey is NPBTVLOCJVUFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-2-9-7-8-17-13(18-9)21-14(15,16)12-19-10-5-3-4-6-11(10)20-12/h3-8H,2H2,1H3.
What are the key properties of 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole has a molecular weight of 307.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpyrimidin-2-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole is sourced from PubChem (CID 56655725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).