N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide

C23H18FN5O4S2 — CID 18562647

About N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide

N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide (PubChem CID 18562647) has the molecular formula C23H18FN5O4S2 and a molecular weight of 511.56 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
• PubChem CID: 18562647
• Molecular Formula: C23H18FN5O4S2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
• SMILES: COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)nn3)s2)c1
• InChI: InChI=1S/C23H18FN5O4S2/c1-13-22(35-23(25-13)14-4-3-5-16(10-14)33-2)18-8-9-21(28-27-18)34-12-20(30)26-15-6-7-17(24)19(11-15)29(31)32/h3-11H,12H2,1-2H3,(H,26,30)
• InChIKey: LILRDGMQOYFPRX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?

The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide (CID 18562647) is N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?

The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide is COc1cccc(-c2nc(C)c(-c3ccc(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)nn3)s2)c1.

What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?

The InChIKey is LILRDGMQOYFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O4S2/c1-13-22(35-23(25-13)14-4-3-5-16(10-14)33-2)18-8-9-21(28-27-18)34-12-20(30)26-15-6-7-17(24)19(11-15)29(31)32/h3-11H,12H2,1-2H3,(H,26,30).

What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide?

N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide has a molecular weight of 511.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-nitrophenyl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 18562647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).