(5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

C32H26Cl2N2O5S — CID 137070954

About (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070954) has the molecular formula C32H26Cl2N2O5S and a molecular weight of 621.54 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137070954
• Molecular Formula: C32H26Cl2N2O5S
• Molecular Weight: 621.54 g/mol
• Exact Mass: 620.09
• IUPAC Name: (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2OC)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H26Cl2N2O5S/c1-38-27-15-21(8-13-26(27)40-18-20-6-4-3-5-7-20)19-41-30-25(34)14-22(16-28(30)39-2)17-29-31(37)36-32(42-29)35-24-11-9-23(33)10-12-24/h3-17H,18-19H2,1-2H3,(H,35,36,37)/b29-17+
• InChIKey: WSMXSKUJGLVHNP-STBIYBPSSA-N
• XLogP: 8.06
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 137070954) is (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(COc2c(Cl)cc(/C=C3/S/C(=N\c4ccc(Cl)cc4)NC3=O)cc2OC)ccc1OCc1ccccc1.

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

The InChIKey is WSMXSKUJGLVHNP-STBIYBPSSA-N. The full InChI is InChI=1S/C32H26Cl2N2O5S/c1-38-27-15-21(8-13-26(27)40-18-20-6-4-3-5-7-20)19-41-30-25(34)14-22(16-28(30)39-2)17-29-31(37)36-32(42-29)35-24-11-9-23(33)10-12-24/h3-17H,18-19H2,1-2H3,(H,35,36,37)/b29-17+.

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

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 621.54 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-methoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).