(5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C33H26N2O3S — CID 58785625

About (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 58785625) has the molecular formula C33H26N2O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• PubChem CID: 58785625
• Molecular Formula: C33H26N2O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.17
• IUPAC Name: (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• SMILES: C=CCn1c2ccccc2c2cc(/C=C3/OC(=S)N(CCc4ccc(Oc5ccccc5)cc4)C3=O)ccc21
• InChI: InChI=1S/C33H26N2O3S/c1-2-19-34-29-11-7-6-10-27(29)28-21-24(14-17-30(28)34)22-31-32(36)35(33(39)38-31)20-18-23-12-15-26(16-13-23)37-25-8-4-3-5-9-25/h2-17,21-22H,1,18-20H2/b31-22+
• InChIKey: BZFDXNOCNIQABP-DFKUXCBWSA-N
• XLogP: 7.50
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?

The IUPAC name of (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 58785625) is (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is C=CCn1c2ccccc2c2cc(/C=C3/OC(=S)N(CCc4ccc(Oc5ccccc5)cc4)C3=O)ccc21.

What is the InChIKey of (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?

The InChIKey is BZFDXNOCNIQABP-DFKUXCBWSA-N. The full InChI is InChI=1S/C33H26N2O3S/c1-2-19-34-29-11-7-6-10-27(29)28-21-24(14-17-30(28)34)22-31-32(36)35(33(39)38-31)20-18-23-12-15-26(16-13-23)37-25-8-4-3-5-9-25/h2-17,21-22H,1,18-20H2/b31-22+.

What are the key properties of (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?

(5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 530.65 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-phenoxyphenyl)ethyl]-5-[(9-prop-2-enylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 58785625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).