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

C24H23BrClNO4S2 — CID 126089351

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

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126089351) has the molecular formula C24H23BrClNO4S2 and a molecular weight of 568.94 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126089351
• Molecular Formula: C24H23BrClNO4S2
• Molecular Weight: 568.94 g/mol
• Exact Mass: 566.99
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H23BrClNO4S2/c1-2-29-20-11-16(10-19(25)22(20)31-14-15-5-3-6-17(26)9-15)12-21-23(28)27(24(32)33-21)13-18-7-4-8-30-18/h3,5-6,9-12,18H,2,4,7-8,13-14H2,1H3/b21-12-/t18-/m1/s1
• InChIKey: RPTNODBXTHMERV-UZQMFHLOSA-N
• XLogP: 6.46
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.94
LogP ≤ 5	6.46
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-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126089351) is (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1OCc1cccc(Cl)c1.

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

The InChIKey is RPTNODBXTHMERV-UZQMFHLOSA-N. The full InChI is InChI=1S/C24H23BrClNO4S2/c1-2-29-20-11-16(10-19(25)22(20)31-14-15-5-3-6-17(26)9-15)12-21-23(28)27(24(32)33-21)13-18-7-4-8-30-18/h3,5-6,9-12,18H,2,4,7-8,13-14H2,1H3/b21-12-/t18-/m1/s1.

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

(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 568.94 g/mol, XLogP of 6.46, 8 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-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126089351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).