[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate

C23H21NO4S — CID 7701742

IUPAC[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c(C)o1
InChIInChI=1S/C23H21NO4S/c1-15-12-18(16(2)28-15)23(26)27-13-22(25)24-19-10-6-7-11-21(19)29-14-20(24)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyYLSXQJWOUGLYJA-FQEVSTJZSA-N
MW407.49 g/mol
LogP4.93
Rot. Bonds4

About [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 7701742) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID7701742
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c(C)o1
InChIInChI=1S/C23H21NO4S/c1-15-12-18(16(2)28-15)23(26)27-13-22(25)24-19-10-6-7-11-21(19)29-14-20(24)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyYLSXQJWOUGLYJA-FQEVSTJZSA-N
XLogP4.93
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate with MolForge

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Launch Full Analysis

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-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 40984977
[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] cyclopentanecarboxylate
CID 7699247
5-chloro-2-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethoxy]benzamide
CID 51583440
ethyl 4-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]piperazin-4-ium-1-carboxylate
CID 11935778
[2-[4-[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531518
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46824614
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646373
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethylfuran-3-carboxylate
CID 3969226
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 27715214

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate (CID 7701742) is [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c(C)o1.
What is the InChIKey of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is YLSXQJWOUGLYJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-15-12-18(16(2)28-15)23(26)27-13-22(25)24-19-10-6-7-11-21(19)29-14-20(24)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate?
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 7701742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).