3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

C13H13NO3S3 — CID 2822489

IUPAC3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O
InChIInChI=1S/C13H13NO3S3/c1-14-10-6-3-2-5-9(10)11(15)12(20(14,16)17)13-18-7-4-8-19-13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyKRYLYFHWMVBMOH-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.69
Rot. Bonds

About 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (PubChem CID 2822489) has the molecular formula C13H13NO3S3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.

Molecular Properties

Compound Name3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
PubChem CID2822489
Molecular FormulaC13H13NO3S3
Molecular Weight327.45 g/mol
Exact Mass327.01
IUPAC Name3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O
InChIInChI=1S/C13H13NO3S3/c1-14-10-6-3-2-5-9(10)11(15)12(20(14,16)17)13-18-7-4-8-19-13/h2-3,5-6H,4,7-8H2,1H3
InChIKeyKRYLYFHWMVBMOH-UHFFFAOYSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The IUPAC name of 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (CID 2822489) is 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.
What is the SMILES notation for 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The canonical SMILES for 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is CN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O.
What is the InChIKey of 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The InChIKey is KRYLYFHWMVBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S3/c1-14-10-6-3-2-5-9(10)11(15)12(20(14,16)17)13-18-7-4-8-19-13/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one has a molecular weight of 327.45 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-ylidene)-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is sourced from PubChem (CID 2822489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).