N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C22H22ClFN4O4S2 — CID 135317925

About N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317925) has the molecular formula C22H22ClFN4O4S2 and a molecular weight of 525.03 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 135317925
• Molecular Formula: C22H22ClFN4O4S2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
• SMILES: O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CCOCc1ccccc1
• InChI: InChI=1S/C22H22ClFN4O4S2/c23-17-12-16(6-7-18(17)24)26-21(29)20-13-19(22-25-8-11-33-22)27-34(30,31)28(20)9-10-32-14-15-4-2-1-3-5-15/h1-8,11-12,19-20,27H,9-10,13-14H2,(H,26,29)
• InChIKey: IPWJJSZFUDTVBN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317925) is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CCOCc1ccccc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is IPWJJSZFUDTVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S2/c23-17-12-16(6-7-18(17)24)26-21(29)20-13-19(22-25-8-11-33-22)27-34(30,31)28(20)9-10-32-14-15-4-2-1-3-5-15/h1-8,11-12,19-20,27H,9-10,13-14H2,(H,26,29).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).