(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

C24H16BrCl2N3O3S — CID 1177849

About (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (PubChem CID 1177849) has the molecular formula C24H16BrCl2N3O3S and a molecular weight of 577.29 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 1177849
• Molecular Formula: C24H16BrCl2N3O3S
• Molecular Weight: 577.29 g/mol
• Exact Mass: 574.95
• IUPAC Name: (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
• SMILES: N#C/C(C(=O)NCc1ccco1)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C24H16BrCl2N3O3S/c25-15-3-6-17(7-4-15)30-23(32)21(11-14-10-16(26)5-8-20(14)27)34-24(30)19(12-28)22(31)29-13-18-2-1-9-33-18/h1-10,21H,11,13H2,(H,29,31)/b24-19-/t21-/m0/s1
• InChIKey: SOIORIDFEMAAPF-GHIWRQRASA-N
• XLogP: 6.09
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.29
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (CID 1177849) is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is N#C/C(C(=O)NCc1ccco1)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

The InChIKey is SOIORIDFEMAAPF-GHIWRQRASA-N. The full InChI is InChI=1S/C24H16BrCl2N3O3S/c25-15-3-6-17(7-4-15)30-23(32)21(11-14-10-16(26)5-8-20(14)27)34-24(30)19(12-28)22(31)29-13-18-2-1-9-33-18/h1-10,21H,11,13H2,(H,29,31)/b24-19-/t21-/m0/s1.

What are the key properties of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide has a molecular weight of 577.29 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1177849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).