N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C14H11N3O4S — CID 4147163

IUPACN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1cc(C)c2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc2c1
InChIInChI=1S/C14H11N3O4S/c1-7-5-8(2)12-9(6-7)15-14(22-12)16-13(18)10-3-4-11(21-10)17(19)20/h3-6H,1-2H3,(H,15,16,18)
InChIKeyFAWPPRJTQDDBAL-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.67
Rot. Bonds3

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 4147163) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID4147163
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCc1cc(C)c2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc2c1
InChIInChI=1S/C14H11N3O4S/c1-7-5-8(2)12-9(6-7)15-14(22-12)16-13(18)10-3-4-11(21-10)17(19)20/h3-6H,1-2H3,(H,15,16,18)
InChIKeyFAWPPRJTQDDBAL-UHFFFAOYSA-N
XLogP3.67
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 4147163) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is Cc1cc(C)c2sc(NC(=O)c3ccc([N+](=O)[O-])o3)nc2c1.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is FAWPPRJTQDDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-7-5-8(2)12-9(6-7)15-14(22-12)16-13(18)10-3-4-11(21-10)17(19)20/h3-6H,1-2H3,(H,15,16,18).
What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 317.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).