(2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide

C24H23F3N2O5S — CID 59150148

About (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide

(2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide (PubChem CID 59150148) has the molecular formula C24H23F3N2O5S and a molecular weight of 508.52 g/mol. Its IUPAC name is (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide
• PubChem CID: 59150148
• Molecular Formula: C24H23F3N2O5S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.13
• IUPAC Name: (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide
• SMILES: O=C(/C=C1\CC2(CCOCC2)Oc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NS(=O)(=O)CC2
• InChI: InChI=1S/C24H23F3N2O5S/c25-24(26,27)17-2-4-19-16(14-23(34-21(19)12-17)6-8-33-9-7-23)11-22(30)28-18-3-1-15-5-10-35(31,32)29-20(15)13-18/h1-4,11-13,29H,5-10,14H2,(H,28,30)/b16-11+
• InChIKey: ANSJWELRZRCWQK-LFIBNONCSA-N
• XLogP: 4.36
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

The IUPAC name of (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide (CID 59150148) is (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide.

What is the SMILES notation for (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

The canonical SMILES for (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide is O=C(/C=C1\CC2(CCOCC2)Oc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NS(=O)(=O)CC2.

What is the InChIKey of (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

The InChIKey is ANSJWELRZRCWQK-LFIBNONCSA-N. The full InChI is InChI=1S/C24H23F3N2O5S/c25-24(26,27)17-2-4-19-16(14-23(34-21(19)12-17)6-8-33-9-7-23)11-22(30)28-18-3-1-15-5-10-35(31,32)29-20(15)13-18/h1-4,11-13,29H,5-10,14H2,(H,28,30)/b16-11+.

What are the key properties of (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

(2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide has a molecular weight of 508.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-7-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide is sourced from PubChem (CID 59150148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).