N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide

C13H9N3O4S2 — CID 2141427

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2s1
InChIInChI=1S/C13H9N3O4S2/c1-21-13-15-8-3-2-7(6-10(8)22-13)14-12(17)9-4-5-11(20-9)16(18)19/h2-6H,1H3,(H,14,17)
InChIKeyRLWHYLRJFAHRSF-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.77
Rot. Bonds4

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide (PubChem CID 2141427) has the molecular formula C13H9N3O4S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide
PubChem CID2141427
Molecular FormulaC13H9N3O4S2
Molecular Weight335.37 g/mol
Exact Mass335.00
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2s1
InChIInChI=1S/C13H9N3O4S2/c1-21-13-15-8-3-2-7(6-10(8)22-13)14-12(17)9-4-5-11(20-9)16(18)19/h2-6H,1H3,(H,14,17)
InChIKeyRLWHYLRJFAHRSF-UHFFFAOYSA-N
XLogP3.77
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.77
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-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952238
N-(6-acetamido-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 958627
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 3157809
N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2101616
Furan-2-carboxylic acid (2-acetylamino-benzothiazol-6-yl)-amide
CID 1084680
N-(2-methyl-1,3-benzothiazol-6-yl)-2-furancarboxamide
CID 1085170
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2159217
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2307752
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide
CID 2308007
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2356238
N-[2-({[(2-Methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-YL]furan-2-carboxamide
CID 16015517

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide (CID 2141427) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide is CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is RLWHYLRJFAHRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S2/c1-21-13-15-8-3-2-7(6-10(8)22-13)14-12(17)9-4-5-11(20-9)16(18)19/h2-6H,1H3,(H,14,17).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 335.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2141427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).