2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

C20H15BrN2O3S2 — CID 126335933

About 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (PubChem CID 126335933) has the molecular formula C20H15BrN2O3S2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
• PubChem CID: 126335933
• Molecular Formula: C20H15BrN2O3S2
• Molecular Weight: 475.39 g/mol
• Exact Mass: 473.97
• IUPAC Name: 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N
• InChI: InChI=1S/C20H15BrN2O3S2/c1-2-25-17-11-13(3-8-16(17)26-10-9-22)12-18-19(24)23(20(27)28-18)15-6-4-14(21)5-7-15/h3-8,11-12H,2,10H2,1H3/b18-12-
• InChIKey: IHKLYEXWVVRASW-PDGQHHTCSA-N
• XLogP: 5.16
• TPSA: 62.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.39
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (CID 126335933) is 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is CCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N.

What is the InChIKey of 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The InChIKey is IHKLYEXWVVRASW-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H15BrN2O3S2/c1-2-25-17-11-13(3-8-16(17)26-10-9-22)12-18-19(24)23(20(27)28-18)15-6-4-14(21)5-7-15/h3-8,11-12H,2,10H2,1H3/b18-12-.

What are the key properties of 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile has a molecular weight of 475.39 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126335933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).