N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C13H8N4O4S — CID 810799

IUPACN-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nnc(-c2ccco2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O4S/c18-11(8-3-5-9(6-4-8)17(19)20)14-13-16-15-12(22-13)10-2-1-7-21-10/h1-7H,(H,14,16,18)
InChIKeyHBFVOQKJABWFDE-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.96
Rot. Bonds4

About N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 810799) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID810799
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC NameN-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nnc(-c2ccco2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O4S/c18-11(8-3-5-9(6-4-8)17(19)20)14-13-16-15-12(22-13)10-2-1-7-21-10/h1-7H,(H,14,16,18)
InChIKeyHBFVOQKJABWFDE-UHFFFAOYSA-N
XLogP2.96
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 127048994
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 5022227
3-(difluoromethoxy)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17418656
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
CID 71374888
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 155923811
1-cyclohexyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 75370508

Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 810799) is N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is O=C(Nc1nnc(-c2ccco2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is HBFVOQKJABWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-11(8-3-5-9(6-4-8)17(19)20)14-13-16-15-12(22-13)10-2-1-7-21-10/h1-7H,(H,14,16,18).
What are the key properties of N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 316.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 810799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).