2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide

C27H25Cl3N2O3S — CID 126223270

About 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide (PubChem CID 126223270) has the molecular formula C27H25Cl3N2O3S and a molecular weight of 563.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
• PubChem CID: 126223270
• Molecular Formula: C27H25Cl3N2O3S
• Molecular Weight: 563.93 g/mol
• Exact Mass: 562.07
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
• SMILES: C=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H25Cl3N2O3S/c1-3-5-19-12-18(15-31-32-26(33)17-36-23-10-8-21(28)9-11-23)13-25(34-4-2)27(19)35-16-20-6-7-22(29)14-24(20)30/h3,6-15H,1,4-5,16-17H2,2H3,(H,32,33)/b31-15-
• InChIKey: RGFMYHZKGYYSEA-BVMLUPFRSA-N
• XLogP: 7.60
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.93
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide (CID 126223270) is 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide is C=CCc1cc(/C=N\NC(=O)CSc2ccc(Cl)cc2)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?

The InChIKey is RGFMYHZKGYYSEA-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H25Cl3N2O3S/c1-3-5-19-12-18(15-31-32-26(33)17-36-23-10-8-21(28)9-11-23)13-25(34-4-2)27(19)35-16-20-6-7-22(29)14-24(20)30/h3,6-15H,1,4-5,16-17H2,2H3,(H,32,33)/b31-15-.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide has a molecular weight of 563.93 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126223270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).