2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole

C15H13NO2S — CID 578373

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H13NO2S/c1-17-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3
InChIKeyMXLKIZUOQVXVBN-UHFFFAOYSA-N
MW271.34 g/mol
LogP4.13
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole

2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 578373) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID578373
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C15H13NO2S/c1-17-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3
InChIKeyMXLKIZUOQVXVBN-UHFFFAOYSA-N
XLogP4.13
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole (CID 578373) is 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole is COc1ccc(CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is MXLKIZUOQVXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-17-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 271.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 578373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).