(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate

C26H24N2O5S — CID 23608364

IUPAC(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
SMILESCCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H24N2O5S/c1-2-3-11-18-28-23(24(29)19-12-5-4-6-13-19)25(33-26(30)21-15-9-10-17-27-21)20-14-7-8-16-22(20)34(28,31)32/h4-10,12-17H,2-3,11,18H2,1H3
InChIKeyUAFZFNSKROROPC-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.68
Rot. Bonds8

About (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate

(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate (PubChem CID 23608364) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
PubChem CID23608364
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate
SMILESCCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H24N2O5S/c1-2-3-11-18-28-23(24(29)19-12-5-4-6-13-19)25(33-26(30)21-15-9-10-17-27-21)20-14-7-8-16-22(20)34(28,31)32/h4-10,12-17H,2-3,11,18H2,1H3
InChIKeyUAFZFNSKROROPC-UHFFFAOYSA-N
XLogP4.68
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate?
The IUPAC name of (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate (CID 23608364) is (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate.
What is the SMILES notation for (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate?
The canonical SMILES for (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate is CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O.
What is the InChIKey of (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate?
The InChIKey is UAFZFNSKROROPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-2-3-11-18-28-23(24(29)19-12-5-4-6-13-19)25(33-26(30)21-15-9-10-17-27-21)20-14-7-8-16-22(20)34(28,31)32/h4-10,12-17H,2-3,11,18H2,1H3.
What are the key properties of (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate?
(3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-yl) pyridine-2-carboxylate is sourced from PubChem (CID 23608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).