N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

C21H21Cl3N2O3S2 — CID 6250397

About N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (PubChem CID 6250397) has the molecular formula C21H21Cl3N2O3S2 and a molecular weight of 519.90 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
• PubChem CID: 6250397
• Molecular Formula: C21H21Cl3N2O3S2
• Molecular Weight: 519.90 g/mol
• Exact Mass: 518.01
• IUPAC Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
• SMILES: COc1cc(/C=N\NC(=O)CC2(C)SCCS2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H21Cl3N2O3S2/c1-21(30-5-6-31-21)10-19(27)26-25-11-13-7-17(24)20(18(8-13)28-2)29-12-14-3-4-15(22)9-16(14)23/h3-4,7-9,11H,5-6,10,12H2,1-2H3,(H,26,27)/b25-11-
• InChIKey: KBKORSWSMUTEDY-GATIEOLUSA-N
• XLogP: 6.27
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.90
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?

The IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (CID 6250397) is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?

The canonical SMILES for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is COc1cc(/C=N\NC(=O)CC2(C)SCCS2)cc(Cl)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?

The InChIKey is KBKORSWSMUTEDY-GATIEOLUSA-N. The full InChI is InChI=1S/C21H21Cl3N2O3S2/c1-21(30-5-6-31-21)10-19(27)26-25-11-13-7-17(24)20(18(8-13)28-2)29-12-14-3-4-15(22)9-16(14)23/h3-4,7-9,11H,5-6,10,12H2,1-2H3,(H,26,27)/b25-11-.

What are the key properties of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide has a molecular weight of 519.90 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is sourced from PubChem (CID 6250397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).