5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid

C15H17FN2O5S — CID 18696157

IUPAC5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(=O)O)c12
InChIInChI=1S/C15H17FN2O5S/c1-15(2,3)22-14(21)17-6-7-24-12-11-9(23-18-12)5-4-8(16)10(11)13(19)20/h4-5H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyJBHIAHFLRSVZQY-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.28
Rot. Bonds5

About 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid

5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid (PubChem CID 18696157) has the molecular formula C15H17FN2O5S and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid
PubChem CID18696157
Molecular FormulaC15H17FN2O5S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Name5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(=O)O)c12
InChIInChI=1S/C15H17FN2O5S/c1-15(2,3)22-14(21)17-6-7-24-12-11-9(23-18-12)5-4-8(16)10(11)13(19)20/h4-5H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyJBHIAHFLRSVZQY-UHFFFAOYSA-N
XLogP3.28
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid?
The IUPAC name of 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid (CID 18696157) is 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCSc1noc2ccc(F)c(C(=O)O)c12.
What is the InChIKey of 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid?
The InChIKey is JBHIAHFLRSVZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O5S/c1-15(2,3)22-14(21)17-6-7-24-12-11-9(23-18-12)5-4-8(16)10(11)13(19)20/h4-5H,6-7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid?
5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1,2-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 18696157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).