[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate

C26H21N3O4S — CID 46824614

IUPAC[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C26H21N3O4S/c30-24(15-33-25(31)14-28-17-27-20-11-5-4-10-19(20)26(28)32)29-21-12-6-7-13-23(21)34-16-22(29)18-8-2-1-3-9-18/h1-13,17,22H,14-16H2
InChIKeyMGLCLJUCUUZIOY-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.82
Rot. Bonds5

About [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate

[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 46824614) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID46824614
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1c2ccccc2SCC1c1ccccc1
InChIInChI=1S/C26H21N3O4S/c30-24(15-33-25(31)14-28-17-27-20-11-5-4-10-19(20)26(28)32)29-21-12-6-7-13-23(21)34-16-22(29)18-8-2-1-3-9-18/h1-13,17,22H,14-16H2
InChIKeyMGLCLJUCUUZIOY-UHFFFAOYSA-N
XLogP3.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-hydroxybenzoate
CID 7696027
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696312
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 4-fluorobenzoate
CID 7696315
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995397
5-chloro-2-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethoxy]benzamide
CID 51583440
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437012
2-[[methyl-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135873444
3-[2-oxo-2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]quinazolin-4-one
CID 122329221
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792790
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994898

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 46824614) is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate is O=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1c2ccccc2SCC1c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is MGLCLJUCUUZIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-24(15-33-25(31)14-28-17-27-20-11-5-4-10-19(20)26(28)32)29-21-12-6-7-13-23(21)34-16-22(29)18-8-2-1-3-9-18/h1-13,17,22H,14-16H2.
What are the key properties of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 471.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 46824614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).