(E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide

C34H35ClN2O5S — CID 98400962

About (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide

(E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide (PubChem CID 98400962) has the molecular formula C34H35ClN2O5S and a molecular weight of 619.18 g/mol. Its IUPAC name is (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
• PubChem CID: 98400962
• Molecular Formula: C34H35ClN2O5S
• Molecular Weight: 619.18 g/mol
• Exact Mass: 618.20
• IUPAC Name: (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H35ClN2O5S/c1-5-41-29-20-23(10-16-28(29)42-22-25-6-12-26(13-7-25)34(2,3)4)11-17-31(38)36-18-19-37-32(39)30(43-33(37)40)21-24-8-14-27(35)15-9-24/h6-17,20-21H,5,18-19,22H2,1-4H3,(H,36,38)/b17-11+,30-21+
• InChIKey: BBBSYORGZMDUFF-QCGGTLJNSA-N
• XLogP: 7.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.18
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide (CID 98400962) is (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?

The InChIKey is BBBSYORGZMDUFF-QCGGTLJNSA-N. The full InChI is InChI=1S/C34H35ClN2O5S/c1-5-41-29-20-23(10-16-28(29)42-22-25-6-12-26(13-7-25)34(2,3)4)11-17-31(38)36-18-19-37-32(39)30(43-33(37)40)21-24-8-14-27(35)15-9-24/h6-17,20-21H,5,18-19,22H2,1-4H3,(H,36,38)/b17-11+,30-21+.

What are the key properties of (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide?

(E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide has a molecular weight of 619.18 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 98400962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).