4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C29H28N2O5S2 — CID 98157148

About 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 98157148) has the molecular formula C29H28N2O5S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 98157148
• Molecular Formula: C29H28N2O5S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)SC1=NS(=O)(=O)c1ccc(CC)cc1
• InChI: InChI=1S/C29H28N2O5S2/c1-4-17-31-28(32)27(37-29(31)30-38(33,34)24-14-11-21(5-2)12-15-24)19-23-13-16-25(35-3)26(18-23)36-20-22-9-7-6-8-10-22/h4,6-16,18-19H,1,5,17,20H2,2-3H3/b27-19-,30-29?
• InChIKey: LALAJDHBQMKOJG-WBLURPLBSA-N
• XLogP: 5.68
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 98157148) is 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)SC1=NS(=O)(=O)c1ccc(CC)cc1.

What is the InChIKey of 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is LALAJDHBQMKOJG-WBLURPLBSA-N. The full InChI is InChI=1S/C29H28N2O5S2/c1-4-17-31-28(32)27(37-29(31)30-38(33,34)24-14-11-21(5-2)12-15-24)19-23-13-16-25(35-3)26(18-23)36-20-22-9-7-6-8-10-22/h4,6-16,18-19H,1,5,17,20H2,2-3H3/b27-19-,30-29?.

What are the key properties of 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 548.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 98157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).