(5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H21Cl2NO4S2 — CID 25246707

About (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 25246707) has the molecular formula C23H21Cl2NO4S2 and a molecular weight of 510.46 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 25246707
• Molecular Formula: C23H21Cl2NO4S2
• Molecular Weight: 510.46 g/mol
• Exact Mass: 509.03
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)c(OC)c1
• InChI: InChI=1S/C23H21Cl2NO4S2/c1-4-5-14-6-7-18(19(10-14)28-3)29-8-9-30-21-15(11-16(24)13-17(21)25)12-20-22(27)26(2)23(31)32-20/h4,6-7,10-13H,1,5,8-9H2,2-3H3/b20-12+
• InChIKey: LTBZTVLGUTYHEY-UDWIEESQSA-N
• XLogP: 6.02
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	6.02
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': 'Aliphatic_long_chain', '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 (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 25246707) is (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)c(OC)c1.

What is the InChIKey of (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LTBZTVLGUTYHEY-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21Cl2NO4S2/c1-4-5-14-6-7-18(19(10-14)28-3)29-8-9-30-21-15(11-16(24)13-17(21)25)12-20-22(27)26(2)23(31)32-20/h4,6-7,10-13H,1,5,8-9H2,2-3H3/b20-12+.

What are the key properties of (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 510.46 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 25246707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).