4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

C27H22BrN3O3S2 — CID 126340403

About 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126340403) has the molecular formula C27H22BrN3O3S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126340403
• Molecular Formula: C27H22BrN3O3S2
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.03
• IUPAC Name: 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1
• InChI: InChI=1S/C27H22BrN3O3S2/c1-30(2)20-8-10-21(11-9-20)31-26(32)24(36-27(31)35)14-19-12-22(28)25(23(13-19)33-3)34-16-18-6-4-17(15-29)5-7-18/h4-14H,16H2,1-3H3/b24-14+
• InChIKey: VMALSNDZUQTZLK-ZVHZXABRSA-N
• XLogP: 6.38
• TPSA: 65.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126340403) is 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is VMALSNDZUQTZLK-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H22BrN3O3S2/c1-30(2)20-8-10-21(11-9-20)31-26(32)24(36-27(31)35)14-19-12-22(28)25(23(13-19)33-3)34-16-18-6-4-17(15-29)5-7-18/h4-14H,16H2,1-3H3/b24-14+.

What are the key properties of 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?

4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 580.53 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126340403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).