N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide

C16H11F2N3O2S — CID 156860002

IUPACN-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c(SNc2ccc(F)cc2)c1)c1ncco1
InChIInChI=1S/C16H11F2N3O2S/c17-10-1-3-11(4-2-10)21-24-14-9-12(5-6-13(14)18)20-15(22)16-19-7-8-23-16/h1-9,21H,(H,20,22)
InChIKeyCCLWZRXPLJYNBM-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.32
Rot. Bonds5

About N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide

N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156860002) has the molecular formula C16H11F2N3O2S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide
PubChem CID156860002
Molecular FormulaC16H11F2N3O2S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC NameN-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c(SNc2ccc(F)cc2)c1)c1ncco1
InChIInChI=1S/C16H11F2N3O2S/c17-10-1-3-11(4-2-10)21-24-14-9-12(5-6-13(14)18)20-15(22)16-19-7-8-23-16/h1-9,21H,(H,20,22)
InChIKeyCCLWZRXPLJYNBM-UHFFFAOYSA-N
XLogP4.32
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide (CID 156860002) is N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide is O=C(Nc1ccc(F)c(SNc2ccc(F)cc2)c1)c1ncco1.
What is the InChIKey of N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is CCLWZRXPLJYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2S/c17-10-1-3-11(4-2-10)21-24-14-9-12(5-6-13(14)18)20-15(22)16-19-7-8-23-16/h1-9,21H,(H,20,22).
What are the key properties of N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide?
N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-fluoroanilino)sulfanylphenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156860002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).