N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C29H20BrClN2O4S2 — CID 126335186

About N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126335186) has the molecular formula C29H20BrClN2O4S2 and a molecular weight of 639.98 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126335186
• Molecular Formula: C29H20BrClN2O4S2
• Molecular Weight: 639.98 g/mol
• Exact Mass: 637.97
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C29H20BrClN2O4S2/c1-36-25-13-17(9-12-24(25)37-16-27(34)32-19-10-11-21(30)22(31)15-19)14-26-28(35)33(29(38)39-26)23-8-4-6-18-5-2-3-7-20(18)23/h2-15H,16H2,1H3,(H,32,34)/b26-14-
• InChIKey: CITRVLDSRQRXRS-WGARJPEWSA-N
• XLogP: 7.69
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.98
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126335186) is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1.

What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is CITRVLDSRQRXRS-WGARJPEWSA-N. The full InChI is InChI=1S/C29H20BrClN2O4S2/c1-36-25-13-17(9-12-24(25)37-16-27(34)32-19-10-11-21(30)22(31)15-19)14-26-28(35)33(29(38)39-26)23-8-4-6-18-5-2-3-7-20(18)23/h2-15H,16H2,1H3,(H,32,34)/b26-14-.

What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 639.98 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126335186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).