2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C39H31Cl3N4O6S — CID 16628172

About 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 16628172) has the molecular formula C39H31Cl3N4O6S and a molecular weight of 790.12 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 16628172
• Molecular Formula: C39H31Cl3N4O6S
• Molecular Weight: 790.12 g/mol
• Exact Mass: 788.10
• IUPAC Name: 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=N/N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(C)cc3)C(=O)N2Cc2ccco2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C39H31Cl3N4O6S/c1-24-5-11-30(12-6-24)44-37(47)23-52-33-14-10-28(40)17-27(33)18-36-38(48)46(21-31-4-3-15-50-31)39(53-36)45-43-20-25-7-13-34(35(16-25)49-2)51-22-26-8-9-29(41)19-32(26)42/h3-20H,21-23H2,1-2H3,(H,44,47)/b36-18-,43-20+,45-39-
• InChIKey: VZAQGJICZBBOAY-MUXDGXCQSA-N
• XLogP: 9.66
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.12
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 16628172) is 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=N/N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(C)cc3)C(=O)N2Cc2ccco2)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is VZAQGJICZBBOAY-MUXDGXCQSA-N. The full InChI is InChI=1S/C39H31Cl3N4O6S/c1-24-5-11-30(12-6-24)44-37(47)23-52-33-14-10-28(40)17-27(33)18-36-38(48)46(21-31-4-3-15-50-31)39(53-36)45-43-20-25-7-13-34(35(16-25)49-2)51-22-26-8-9-29(41)19-32(26)42/h3-20H,21-23H2,1-2H3,(H,44,47)/b36-18-,43-20+,45-39-.

What are the key properties of 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 790.12 g/mol, XLogP of 9.66, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).