5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide

C23H25N3O6S — CID 55688928

About 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 55688928) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 55688928
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccccc3)c(C(C)C)s2)cc1OC
• InChI: InChI=1S/C23H25N3O6S/c1-14(2)21-20(15-8-6-5-7-9-15)24-23(33-21)25-22(27)16-12-18(31-4)19(32-11-10-30-3)13-17(16)26(28)29/h5-9,12-14H,10-11H2,1-4H3,(H,24,25,27)
• InChIKey: UXBOQKHCTAWTNB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.13
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-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 55688928) is 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccccc3)c(C(C)C)s2)cc1OC.

What is the InChIKey of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is UXBOQKHCTAWTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-14(2)21-20(15-8-6-5-7-9-15)24-23(33-21)25-22(27)16-12-18(31-4)19(32-11-10-30-3)13-17(16)26(28)29/h5-9,12-14H,10-11H2,1-4H3,(H,24,25,27).

What are the key properties of 5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide?

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 471.54 g/mol, XLogP of 5.13, 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-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 55688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).