ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate

C25H25N3O3S2 — CID 4849871

IUPACethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(c2sc(N3CCCCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O
InChIInChI=1S/C25H25N3O3S2/c1-2-31-23(30)25(22(29)26-18-13-7-8-14-19(18)33-25)21-20(17-11-5-3-6-12-17)27-24(32-21)28-15-9-4-10-16-28/h3,5-8,11-14H,2,4,9-10,15-16H2,1H3,(H,26,29)
InChIKeyJAQPUPWOBZUPFJ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.30
Rot. Bonds5

About ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate

ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 4849871) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID4849871
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Nameethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(c2sc(N3CCCCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O
InChIInChI=1S/C25H25N3O3S2/c1-2-31-23(30)25(22(29)26-18-13-7-8-14-19(18)33-25)21-20(17-11-5-3-6-12-17)27-24(32-21)28-15-9-4-10-16-28/h3,5-8,11-14H,2,4,9-10,15-16H2,1H3,(H,26,29)
InChIKeyJAQPUPWOBZUPFJ-UHFFFAOYSA-N
XLogP5.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate (CID 4849871) is ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(c2sc(N3CCCCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is JAQPUPWOBZUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-2-31-23(30)25(22(29)26-18-13-7-8-14-19(18)33-25)21-20(17-11-5-3-6-12-17)27-24(32-21)28-15-9-4-10-16-28/h3,5-8,11-14H,2,4,9-10,15-16H2,1H3,(H,26,29).
What are the key properties of ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate?
ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 4849871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).