[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate

C25H20N2O4S — CID 16587482

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)OCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C25H20N2O4S/c28-23(26-13-14-32-22-12-6-5-11-21(22)26)16-31-24(29)15-27-19-9-3-1-7-17(19)25(30)18-8-2-4-10-20(18)27/h1-12H,13-16H2
InChIKeyVLHJOWDMFZADLZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.84
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate (PubChem CID 16587482) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
PubChem CID16587482
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)OCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C25H20N2O4S/c28-23(26-13-14-32-22-12-6-5-11-21(22)26)16-31-24(29)15-27-19-9-3-1-7-17(19)25(30)18-8-2-4-10-20(18)27/h1-12H,13-16H2
InChIKeyVLHJOWDMFZADLZ-UHFFFAOYSA-N
XLogP3.84
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 2-(9-oxoacridin-10-yl)acetate
CID 2900544
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612578
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42980437
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587222
ethyl 1-[2-[2-(9-oxoacridin-10-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 16587229
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400450
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate (CID 16587482) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate is O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCC(=O)N1CCSc2ccccc21.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
The InChIKey is VLHJOWDMFZADLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-23(26-13-14-32-22-12-6-5-11-21(22)26)16-31-24(29)15-27-19-9-3-1-7-17(19)25(30)18-8-2-4-10-20(18)27/h1-12H,13-16H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate has a molecular weight of 444.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate is sourced from PubChem (CID 16587482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).