2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole

C11H5ClFN3OS — CID 79075484

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
SMILESFc1cnc(Cl)nc1Sc1nc2ccccc2o1
InChIInChI=1S/C11H5ClFN3OS/c12-10-14-5-6(13)9(16-10)18-11-15-7-3-1-2-4-8(7)17-11/h1-5H
InChIKeyGHXWKVCHZZXWMH-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.56
Rot. Bonds2

About 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole

2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole (PubChem CID 79075484) has the molecular formula C11H5ClFN3OS and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
PubChem CID79075484
Molecular FormulaC11H5ClFN3OS
Molecular Weight281.70 g/mol
Exact Mass280.98
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
SMILESFc1cnc(Cl)nc1Sc1nc2ccccc2o1
InChIInChI=1S/C11H5ClFN3OS/c12-10-14-5-6(13)9(16-10)18-11-15-7-3-1-2-4-8(7)17-11/h1-5H
InChIKeyGHXWKVCHZZXWMH-UHFFFAOYSA-N
XLogP3.56
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole (CID 79075484) is 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole is Fc1cnc(Cl)nc1Sc1nc2ccccc2o1.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The InChIKey is GHXWKVCHZZXWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3OS/c12-10-14-5-6(13)9(16-10)18-11-15-7-3-1-2-4-8(7)17-11/h1-5H.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole has a molecular weight of 281.70 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 79075484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).