2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide

C29H21Cl2N5O4S — CID 16627780

About 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 16627780) has the molecular formula C29H21Cl2N5O4S and a molecular weight of 606.49 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 16627780
• Molecular Formula: C29H21Cl2N5O4S
• Molecular Weight: 606.49 g/mol
• Exact Mass: 605.07
• IUPAC Name: 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1/C=C1\S/C(=N\N=C\c2cccnc2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H21Cl2N5O4S/c30-21-5-8-23(9-6-21)34-27(37)18-40-25-10-7-22(31)13-20(25)14-26-28(38)36(17-24-4-2-12-39-24)29(41-26)35-33-16-19-3-1-11-32-15-19/h1-16H,17-18H2,(H,34,37)/b26-14-,33-16+,35-29-
• InChIKey: XLUBBALLQGOGSB-RQVHSTPDSA-N
• XLogP: 6.51
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 16627780) is 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Cl)cc1/C=C1\S/C(=N\N=C\c2cccnc2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is XLUBBALLQGOGSB-RQVHSTPDSA-N. The full InChI is InChI=1S/C29H21Cl2N5O4S/c30-21-5-8-23(9-6-21)34-27(37)18-40-25-10-7-22(31)13-20(25)14-26-28(38)36(17-24-4-2-12-39-24)29(41-26)35-33-16-19-3-1-11-32-15-19/h1-16H,17-18H2,(H,34,37)/b26-14-,33-16+,35-29-.

What are the key properties of 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 606.49 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 16627780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).