N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide

C20H17N3O5S — CID 16938918

About N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide

N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 16938918) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
• PubChem CID: 16938918
• Molecular Formula: C20H17N3O5S
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12
• InChI: InChI=1S/C20H17N3O5S/c1-12(2)14-6-3-7-16-18(14)21-20(29-16)22(11-13-5-4-10-27-13)19(24)15-8-9-17(28-15)23(25)26/h3-10,12H,11H2,1-2H3
• InChIKey: APKLTNBHNSXQGN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 102.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 16938918) is N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide is CC(C)c1cccc2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.

What is the InChIKey of N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?

The InChIKey is APKLTNBHNSXQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12(2)14-6-3-7-16-18(14)21-20(29-16)22(11-13-5-4-10-27-13)19(24)15-8-9-17(28-15)23(25)26/h3-10,12H,11H2,1-2H3.

What are the key properties of N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide?

N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 16938918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).