4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole

C15H9F4NO2S — CID 54291377

IUPAC4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole
SMILESCOc1ccc(SCc2nc3c(F)c(F)c(F)c(F)c3o2)cc1
InChIInChI=1S/C15H9F4NO2S/c1-21-7-2-4-8(5-3-7)23-6-9-20-14-12(18)10(16)11(17)13(19)15(14)22-9/h2-5H,6H2,1H3
InChIKeyRXTBRVYTPUHUNS-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.69
Rot. Bonds4

About 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole

4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 54291377) has the molecular formula C15H9F4NO2S and a molecular weight of 343.30 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID54291377
Molecular FormulaC15H9F4NO2S
Molecular Weight343.30 g/mol
Exact Mass343.03
IUPAC Name4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole
SMILESCOc1ccc(SCc2nc3c(F)c(F)c(F)c(F)c3o2)cc1
InChIInChI=1S/C15H9F4NO2S/c1-21-7-2-4-8(5-3-7)23-6-9-20-14-12(18)10(16)11(17)13(19)15(14)22-9/h2-5H,6H2,1H3
InChIKeyRXTBRVYTPUHUNS-UHFFFAOYSA-N
XLogP4.69
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole (CID 54291377) is 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole is COc1ccc(SCc2nc3c(F)c(F)c(F)c(F)c3o2)cc1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is RXTBRVYTPUHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO2S/c1-21-7-2-4-8(5-3-7)23-6-9-20-14-12(18)10(16)11(17)13(19)15(14)22-9/h2-5H,6H2,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole?
4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 343.30 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 54291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).