1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one

C14H13NO4S — CID 84615977

IUPAC1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21
InChIInChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3
InChIKeyBCADDLDKQKZWLG-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.03
Rot. Bonds3

About 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one

1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one (PubChem CID 84615977) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
PubChem CID84615977
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
SMILESC#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21
InChIInChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3
InChIKeyBCADDLDKQKZWLG-UHFFFAOYSA-N
XLogP1.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The IUPAC name of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one (CID 84615977) is 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one is C#CCN1C(=O)CS(=O)(=O)c2cc(C(=O)CC)ccc21.
What is the InChIKey of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
The InChIKey is BCADDLDKQKZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-3-7-15-11-6-5-10(12(16)4-2)8-13(11)20(18,19)9-14(15)17/h1,5-6,8H,4,7,9H2,2H3.
What are the key properties of 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one?
1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one has a molecular weight of 291.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84615977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).