N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide

C24H23F3N2O5S — CID 68703948

About N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide

N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide (PubChem CID 68703948) has the molecular formula C24H23F3N2O5S and a molecular weight of 508.52 g/mol. Its IUPAC name is N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide
• PubChem CID: 68703948
• Molecular Formula: C24H23F3N2O5S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.13
• IUPAC Name: N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide
• SMILES: O=C(C=C1CC2(CCOCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1CCS(=O)(=O)N2
• InChI: InChI=1S/C24H23F3N2O5S/c25-24(26,27)16-4-5-17-15(14-23(34-21(17)13-16)7-9-33-10-8-23)12-22(30)28-19-2-1-3-20-18(19)6-11-35(31,32)29-20/h1-5,12-13,29H,6-11,14H2,(H,28,30)
• InChIKey: CEKMWUCEUCWNGH-UHFFFAOYSA-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 N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

The IUPAC name of N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide (CID 68703948) is N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide.

What is the SMILES notation for N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

The canonical SMILES for N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide is O=C(C=C1CC2(CCOCC2)Oc2cc(C(F)(F)F)ccc21)Nc1cccc2c1CCS(=O)(=O)N2.

What is the InChIKey of N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

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

What are the key properties of N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide?

N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-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 N-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-5-yl)-2-[7-(trifluoromethyl)spiro[3H-chromene-2,4'-oxane]-4-ylidene]acetamide is sourced from PubChem (CID 68703948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).