N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide

C23H15N5O8S — CID 124544358

About N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide

N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (PubChem CID 124544358) has the molecular formula C23H15N5O8S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
• PubChem CID: 124544358
• Molecular Formula: C23H15N5O8S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.06
• IUPAC Name: N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
• SMILES: COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C23H15N5O8S/c1-36-17-9-4-13(5-10-17)20-21(14-2-6-15(7-3-14)26(30)31)37-23(24-20)25-22(29)18-11-8-16(27(32)33)12-19(18)28(34)35/h2-12H,1H3,(H,24,25,29)
• InChIKey: OSRWWPQVRQHDFA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 180.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide (CID 124544358) is N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?

The InChIKey is OSRWWPQVRQHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O8S/c1-36-17-9-4-13(5-10-17)20-21(14-2-6-15(7-3-14)26(30)31)37-23(24-20)25-22(29)18-11-8-16(27(32)33)12-19(18)28(34)35/h2-12H,1H3,(H,24,25,29).

What are the key properties of N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide?

N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide has a molecular weight of 521.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide is sourced from PubChem (CID 124544358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).