Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate

C₂₄H₃₇NO₄S — CID 24793511

About Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate

Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate (PubChem CID 24793511) has the molecular formula C₂₄H₃₇NO₄S and a molecular weight of 435.63 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate.

Molecular Properties

• Compound Name: Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate
• PubChem CID: 24793511
• Molecular Formula: C₂₄H₃₇NO₄S
• Molecular Weight: 435.63 g/mol
• Exact Mass: 435.24
• IUPAC Name: ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate
• SMILES: CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C24H37NO4S/c1-3-5-6-7-8-9-10-11-12-15-18-25-20-21(19-24(26)29-4-2)22-16-13-14-17-23(22)30(25,27)28/h13-14,16-17,19H,3-12,15,18,20H2,1-2H3/b21-19+
• InChIKey: HKOWNLJYZLCNQL-XUTLUUPISA-N
• XLogP: 5.56
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate?

The IUPAC name of Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate (CID 24793511) is ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate.

What is the SMILES notation for Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate?

The canonical SMILES for Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate is CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2ccccc2S1(=O)=O.

What is the InChIKey of Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate?

The InChIKey is HKOWNLJYZLCNQL-XUTLUUPISA-N. The full InChI is InChI=1S/C24H37NO4S/c1-3-5-6-7-8-9-10-11-12-15-18-25-20-21(19-24(26)29-4-2)22-16-13-14-17-23(22)30(25,27)28/h13-14,16-17,19H,3-12,15,18,20H2,1-2H3/b21-19+.

What are the key properties of Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate?

Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate has a molecular weight of 435.63 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2Z)-2-(2-dodecyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-ylidene)acetate is sourced from PubChem (CID 24793511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24793511 — identifiers, structure, computed properties (public domain)

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