(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21BrClNO4S2 — CID 126082728

About (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126082728) has the molecular formula C23H21BrClNO4S2 and a molecular weight of 554.92 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126082728
• Molecular Formula: C23H21BrClNO4S2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 552.98
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H21BrClNO4S2/c1-28-19-10-14(9-17(24)21(19)30-13-15-5-2-3-7-18(15)25)11-20-22(27)26(23(31)32-20)12-16-6-4-8-29-16/h2-3,5,7,9-11,16H,4,6,8,12-13H2,1H3/b20-11-/t16-/m0/s1
• InChIKey: AYIUGVIIEHNJRQ-VBNMEBLOSA-N
• XLogP: 6.07
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	6.07
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 (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126082728) is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AYIUGVIIEHNJRQ-VBNMEBLOSA-N. The full InChI is InChI=1S/C23H21BrClNO4S2/c1-28-19-10-14(9-17(24)21(19)30-13-15-5-2-3-7-18(15)25)11-20-22(27)26(23(31)32-20)12-16-6-4-8-29-16/h2-3,5,7,9-11,16H,4,6,8,12-13H2,1H3/b20-11-/t16-/m0/s1.

What are the key properties of (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 554.92 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126082728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).