5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

C20H25N3O6S — CID 56521441

About 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (PubChem CID 56521441) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• PubChem CID: 56521441
• Molecular Formula: C20H25N3O6S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.15
• IUPAC Name: 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• SMILES: COCCOc1cc([N+](=O)[O-])c(C(=O)NCCc2nc3c(s2)CCCC3)cc1OC
• InChI: InChI=1S/C20H25N3O6S/c1-27-9-10-29-17-12-15(23(25)26)13(11-16(17)28-2)20(24)21-8-7-19-22-14-5-3-4-6-18(14)30-19/h11-12H,3-10H2,1-2H3,(H,21,24)
• InChIKey: MTMOBAWTMPCHJS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (CID 56521441) is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

What is the SMILES notation for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The canonical SMILES for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)NCCc2nc3c(s2)CCCC3)cc1OC.

What is the InChIKey of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

The InChIKey is MTMOBAWTMPCHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-27-9-10-29-17-12-15(23(25)26)13(11-16(17)28-2)20(24)21-8-7-19-22-14-5-3-4-6-18(14)30-19/h11-12H,3-10H2,1-2H3,(H,21,24).

What are the key properties of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide has a molecular weight of 435.50 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 56521441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).