N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H16Br2Cl2N2O4S — CID 126176651

About N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126176651) has the molecular formula C25H16Br2Cl2N2O4S and a molecular weight of 671.19 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126176651
• Molecular Formula: C25H16Br2Cl2N2O4S
• Molecular Weight: 671.19 g/mol
• Exact Mass: 667.86
• IUPAC Name: N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C1=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H16Br2Cl2N2O4S/c26-18-8-14(9-19(27)23(18)35-13-15-4-1-2-7-20(15)29)10-21-24(33)31(25(34)36-21)12-22(32)30-17-6-3-5-16(28)11-17/h1-11H,12-13H2,(H,30,32)/b21-10+
• InChIKey: UQERYNACXGRWKV-UFFVCSGVSA-N
• XLogP: 7.77
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.19
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126176651) is N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C1=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is UQERYNACXGRWKV-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H16Br2Cl2N2O4S/c26-18-8-14(9-19(27)23(18)35-13-15-4-1-2-7-20(15)29)10-21-24(33)31(25(34)36-21)12-22(32)30-17-6-3-5-16(28)11-17/h1-11H,12-13H2,(H,30,32)/b21-10+.

What are the key properties of N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 671.19 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126176651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).