N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C22H19BrN2O4S2 — CID 126273660

About N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126273660) has the molecular formula C22H19BrN2O4S2 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126273660
• Molecular Formula: C22H19BrN2O4S2
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.00
• IUPAC Name: N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C22H19BrN2O4S2/c1-3-10-25-21(27)19(31-22(25)30)12-14-4-9-17(18(11-14)28-2)29-13-20(26)24-16-7-5-15(23)6-8-16/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)/b19-12-
• InChIKey: VZXDOFWMXLWOEB-UNOMPAQXSA-N
• XLogP: 4.86
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	4.86
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': 'isolated_alkene', '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-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 126273660) is N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)SC1=S.

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

The InChIKey is VZXDOFWMXLWOEB-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H19BrN2O4S2/c1-3-10-25-21(27)19(31-22(25)30)12-14-4-9-17(18(11-14)28-2)29-13-20(26)24-16-7-5-15(23)6-8-16/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)/b19-12-.

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

N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 519.44 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[2-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126273660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).