Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate

C25H36F3NO4S — CID 24816486

IUPACethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
SMILESCCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C25H36F3NO4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-19-20(17-24(30)33-4-2)22-18-21(25(26,27)28)14-15-23(22)34(29,31)32/h14-15,17-18H,3-13,16,19H2,1-2H3/b20-17+
InChIKeyFJRRKSWXPJAURX-LVZFUZTISA-N
MW503.63 g/mol
LogP6.58
Rot. Bonds13

About Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate

Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate (PubChem CID 24816486) has the molecular formula C25H36F3NO4S and a molecular weight of 503.63 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate.

Molecular Properties

Compound NameEthyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
PubChem CID24816486
Molecular FormulaC25H36F3NO4S
Molecular Weight503.63 g/mol
Exact Mass503.23
IUPAC Nameethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate
SMILESCCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C25H36F3NO4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-19-20(17-24(30)33-4-2)22-18-21(25(26,27)28)14-15-23(22)34(29,31)32/h14-15,17-18H,3-13,16,19H2,1-2H3/b20-17+
InChIKeyFJRRKSWXPJAURX-LVZFUZTISA-N
XLogP6.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The IUPAC name of Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate (CID 24816486) is ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate.
What is the SMILES notation for Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The canonical SMILES for Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate is CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
The InChIKey is FJRRKSWXPJAURX-LVZFUZTISA-N. The full InChI is InChI=1S/C25H36F3NO4S/c1-3-5-6-7-8-9-10-11-12-13-16-29-19-20(17-24(30)33-4-2)22-18-21(25(26,27)28)14-15-23(22)34(29,31)32/h14-15,17-18H,3-13,16,19H2,1-2H3/b20-17+.
What are the key properties of Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate?
Ethyl (2Z)-2-[2-dodecyl-1,1-dioxo-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate has a molecular weight of 503.63 g/mol, XLogP of 6.58, 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-6-(trifluoromethyl)-3H-1λ6,2-benzothiazin-4-ylidene]acetate is sourced from PubChem (CID 24816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).