3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione

C14H8Cl2N2O2S — CID 106994285

IUPAC3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione
SMILESO=c1sc2ccccc2c(=O)n1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H8Cl2N2O2S/c15-11-6-5-8(12(16)17-11)7-18-13(19)9-3-1-2-4-10(9)21-14(18)20/h1-6H,7H2
InChIKeyORXFMXFEOASREL-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.17
Rot. Bonds2

About 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione

3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione (PubChem CID 106994285) has the molecular formula C14H8Cl2N2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione
PubChem CID106994285
Molecular FormulaC14H8Cl2N2O2S
Molecular Weight339.20 g/mol
Exact Mass337.97
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione
SMILESO=c1sc2ccccc2c(=O)n1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C14H8Cl2N2O2S/c15-11-6-5-8(12(16)17-11)7-18-13(19)9-3-1-2-4-10(9)21-14(18)20/h1-6H,7H2
InChIKeyORXFMXFEOASREL-UHFFFAOYSA-N
XLogP3.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione (CID 106994285) is 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione is O=c1sc2ccccc2c(=O)n1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione?
The InChIKey is ORXFMXFEOASREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2S/c15-11-6-5-8(12(16)17-11)7-18-13(19)9-3-1-2-4-10(9)21-14(18)20/h1-6H,7H2.
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione?
3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione has a molecular weight of 339.20 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)methyl]-1,3-benzothiazine-2,4-dione is sourced from PubChem (CID 106994285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).