5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

C14H10N4O5S — CID 44921436

IUPAC5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N4O5S/c19-13(10-6-7-12(22-10)18(20)21)15-14-17-16-11(23-14)8-24-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17,19)
InChIKeyDRXWUMMUGHMIOH-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.12
Rot. Bonds6

About 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide

5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (PubChem CID 44921436) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
PubChem CID44921436
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(CSc2ccccc2)o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N4O5S/c19-13(10-6-7-12(22-10)18(20)21)15-14-17-16-11(23-14)8-24-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17,19)
InChIKeyDRXWUMMUGHMIOH-UHFFFAOYSA-N
XLogP3.12
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide (CID 44921436) is 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(CSc2ccccc2)o1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
The InChIKey is DRXWUMMUGHMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c19-13(10-6-7-12(22-10)18(20)21)15-14-17-16-11(23-14)8-24-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17,19).
What are the key properties of 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 44921436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).