(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17Cl2NO3S2 — CID 2261410

About (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2261410) has the molecular formula C20H17Cl2NO3S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2261410
• Molecular Formula: C20H17Cl2NO3S2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.00
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)SC1=S
• InChI: InChI=1S/C20H17Cl2NO3S2/c1-25-9-8-23-19(24)18(28-20(23)27)11-14-4-7-17(16(22)10-14)26-12-13-2-5-15(21)6-3-13/h2-7,10-11H,8-9,12H2,1H3/b18-11-
• InChIKey: NDINRKPXLBGIJE-WQRHYEAKSA-N
• XLogP: 5.42
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2261410) is (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)SC1=S.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NDINRKPXLBGIJE-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S2/c1-25-9-8-23-19(24)18(28-20(23)27)11-14-4-7-17(16(22)10-14)26-12-13-2-5-15(21)6-3-13/h2-7,10-11H,8-9,12H2,1H3/b18-11-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.40 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2261410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).