2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide

C30H21BrClN5O6S — CID 19246985

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

2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 19246985) has the molecular formula C30H21BrClN5O6S and a molecular weight of 694.95 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 19246985
• Molecular Formula: C30H21BrClN5O6S
• Molecular Weight: 694.95 g/mol
• Exact Mass: 693.01
• IUPAC Name: 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1/C=C1\S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C30H21BrClN5O6S/c31-21-6-11-26(43-18-28(38)34-23-9-7-22(32)8-10-23)20(14-21)15-27-29(39)36(17-25-5-2-12-42-25)30(44-27)35-33-16-19-3-1-4-24(13-19)37(40)41/h1-16H,17-18H2,(H,34,38)/b27-15-,33-16-,35-30+
• InChIKey: VSESJTDONIOSBQ-FCWMMYJYSA-N
• XLogP: 7.13
• TPSA: 139.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	7.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 19246985) is 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1/C=C1\S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1.

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

The InChIKey is VSESJTDONIOSBQ-FCWMMYJYSA-N. The full InChI is InChI=1S/C30H21BrClN5O6S/c31-21-6-11-26(43-18-28(38)34-23-9-7-22(32)8-10-23)20(14-21)15-27-29(39)36(17-25-5-2-12-42-25)30(44-27)35-33-16-19-3-1-4-24(13-19)37(40)41/h1-16H,17-18H2,(H,34,38)/b27-15-,33-16-,35-30+.

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

2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 694.95 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19246985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).