N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide

C8H6N4O4S — CID 1416221

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O4S/c1-4-10-11-8(17-4)9-7(13)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)
InChIKeyZBRNHRPTORDBPW-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.60
Rot. Bonds3

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 1416221) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID1416221
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O4S/c1-4-10-11-8(17-4)9-7(13)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13)
InChIKeyZBRNHRPTORDBPW-UHFFFAOYSA-N
XLogP1.60
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.60
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-(2-ethyltetrazol-5-yl)-5-nitro-2-furamide
CID 1299980
N-(5-methyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
CID 672518
N-[5-(5-Nitro-2-furyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17405
5-Nitro-N-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 44030060
5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495939
N-[5-(Cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitro-2-furamide
CID 5495941
N-(5-{[3-(Cyclohexylamino)propyl]amino}-1,3,4-thiadiazol-2-yl)-5-nitro-2-furamide
CID 5495942
5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 5495950
N-{5-[(Cyclohexylmethyl)amino]-1,3,4-thiadiazol-2-yl}-5-nitro-2-furamide
CID 5495958
5-nitro-N-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 2104446
N-methyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
CID 23797002
N-[5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 5801957

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 1416221) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide is Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is ZBRNHRPTORDBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c1-4-10-11-8(17-4)9-7(13)5-2-3-6(16-5)12(14)15/h2-3H,1H3,(H,9,11,13).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 254.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1416221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).