N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C21H18N6O5S2 — CID 2080528

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 2080528) has the molecular formula C21H18N6O5S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
• PubChem CID: 2080528
• Molecular Formula: C21H18N6O5S2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.08
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
• SMILES: COc1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1OC
• InChI: InChI=1S/C21H18N6O5S2/c1-26-11-22-25-21(26)34-18-7-5-13(8-15(18)27(29)30)19(28)24-20-23-14(10-33-20)12-4-6-16(31-2)17(9-12)32-3/h4-11H,1-3H3,(H,23,24,28)
• InChIKey: NFEJOJXXHHUNIM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 2080528) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is COc1ccc(-c2csc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)n2)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?

The InChIKey is NFEJOJXXHHUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5S2/c1-26-11-22-25-21(26)34-18-7-5-13(8-15(18)27(29)30)19(28)24-20-23-14(10-33-20)12-4-6-16(31-2)17(9-12)32-3/h4-11H,1-3H3,(H,23,24,28).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 498.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 2080528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).