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

C12H8N4O4S — CID 3160952

IUPACN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O4S/c1-6-2-3-7-11(15-21-14-7)10(6)13-12(17)8-4-5-9(20-8)16(18)19/h2-5H,1H3,(H,13,17)
InChIKeyYHYZFPQZVPTZDN-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.75
Rot. Bonds3

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

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide (PubChem CID 3160952) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
PubChem CID3160952
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O4S/c1-6-2-3-7-11(15-21-14-7)10(6)13-12(17)8-4-5-9(20-8)16(18)19/h2-5H,1H3,(H,13,17)
InChIKeyYHYZFPQZVPTZDN-UHFFFAOYSA-N
XLogP2.75
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.75
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-chloro-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
CID 1952616
N-[2-(3,4-dimethylphenyl)benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104245
N-{[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]carbonothioyl}-2-furamide
CID 12005203
5-(3-Nitrophenyl)furan-2-carboxylic acid (2-phenyl-2h-benzotriazol-5-yl)amide
CID 1110120
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 1016140
N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104244
N-[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1139557
N-(2,1,3-benzoxadiazol-4-yl)furan-2-carboxamide
CID 1512168
5-nitro-N-(2-phenyl-2H-benzotriazol-5-yl)furan-2-carboxamide
CID 774026
N-[2-(3,4-dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 1112703
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111189
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 17220444

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide (CID 3160952) is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide is Cc1ccc2nsnc2c1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is YHYZFPQZVPTZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c1-6-2-3-7-11(15-21-14-7)10(6)13-12(17)8-4-5-9(20-8)16(18)19/h2-5H,1H3,(H,13,17).
What are the key properties of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide?
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 304.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3160952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).