2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide

C16H10FN3O3S — CID 71487820

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide
SMILESNC(=O)c1cc(F)cc2nc(SCc3nc4ccccc4o3)oc12
InChIInChI=1S/C16H10FN3O3S/c17-8-5-9(15(18)21)14-11(6-8)20-16(23-14)24-7-13-19-10-3-1-2-4-12(10)22-13/h1-6H,7H2,(H2,18,21)
InChIKeyGLECFEUBKOJTCM-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.50
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide (PubChem CID 71487820) has the molecular formula C16H10FN3O3S and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide
PubChem CID71487820
Molecular FormulaC16H10FN3O3S
Molecular Weight343.34 g/mol
Exact Mass343.04
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide
SMILESNC(=O)c1cc(F)cc2nc(SCc3nc4ccccc4o3)oc12
InChIInChI=1S/C16H10FN3O3S/c17-8-5-9(15(18)21)14-11(6-8)20-16(23-14)24-7-13-19-10-3-1-2-4-12(10)22-13/h1-6H,7H2,(H2,18,21)
InChIKeyGLECFEUBKOJTCM-UHFFFAOYSA-N
XLogP3.50
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide (CID 71487820) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide is NC(=O)c1cc(F)cc2nc(SCc3nc4ccccc4o3)oc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide?
The InChIKey is GLECFEUBKOJTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3S/c17-8-5-9(15(18)21)14-11(6-8)20-16(23-14)24-7-13-19-10-3-1-2-4-12(10)22-13/h1-6H,7H2,(H2,18,21).
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-fluoro-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 71487820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).