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

C22H20BrClN2O4S2 — CID 126354389

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

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126354389) has the molecular formula C22H20BrClN2O4S2 and a molecular weight of 555.90 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126354389
• Molecular Formula: C22H20BrClN2O4S2
• Molecular Weight: 555.90 g/mol
• Exact Mass: 553.97
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)c(Cl)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C22H20BrClN2O4S2/c1-3-8-26-21(28)19(32-22(26)31)10-13-4-7-17(18(9-13)29-2)30-12-20(27)25-14-5-6-15(23)16(24)11-14/h4-7,9-11H,3,8,12H2,1-2H3,(H,25,27)/b19-10-
• InChIKey: OPJJWGGRERDDJU-GRSHGNNSSA-N
• XLogP: 5.74
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	5.74
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)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126354389) is N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-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)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)c(Cl)c3)c(OC)c2)SC1=S.

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

The InChIKey is OPJJWGGRERDDJU-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H20BrClN2O4S2/c1-3-8-26-21(28)19(32-22(26)31)10-13-4-7-17(18(9-13)29-2)30-12-20(27)25-14-5-6-15(23)16(24)11-14/h4-7,9-11H,3,8,12H2,1-2H3,(H,25,27)/b19-10-.

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

N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 555.90 g/mol, XLogP of 5.74, 8 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)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126354389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).