3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide

C19H19N3O2S2 — CID 162521027

IUPAC3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)Nc3ccc(SN4CCCC4)cc3)cc2N1
InChIInChI=1S/C19H19N3O2S2/c23-18-12-25-17-8-3-13(11-16(17)21-18)19(24)20-14-4-6-15(7-5-14)26-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,20,24)(H,21,23)
InChIKeyYIBCTZFRIXQRQE-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.09
Rot. Bonds4

About 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide

3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 162521027) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID162521027
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)Nc3ccc(SN4CCCC4)cc3)cc2N1
InChIInChI=1S/C19H19N3O2S2/c23-18-12-25-17-8-3-13(11-16(17)21-18)19(24)20-14-4-6-15(7-5-14)26-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,20,24)(H,21,23)
InChIKeyYIBCTZFRIXQRQE-UHFFFAOYSA-N
XLogP4.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide (CID 162521027) is 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)Nc3ccc(SN4CCCC4)cc3)cc2N1.
What is the InChIKey of 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YIBCTZFRIXQRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c23-18-12-25-17-8-3-13(11-16(17)21-18)19(24)20-14-4-6-15(7-5-14)26-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,20,24)(H,21,23).
What are the key properties of 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide?
3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).