6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one

C11H9N3OS — CID 19806579

IUPAC6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one
SMILESO=C1Nc2ccc(-n3ccnc3)cc2CS1
InChIInChI=1S/C11H9N3OS/c15-11-13-10-2-1-9(5-8(10)6-16-11)14-4-3-12-7-14/h1-5,7H,6H2,(H,13,15)
InChIKeyIIYREIGPJKLDTF-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.65
Rot. Bonds1

About 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one

6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one (PubChem CID 19806579) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one.

Molecular Properties

Compound Name6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one
PubChem CID19806579
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one
SMILESO=C1Nc2ccc(-n3ccnc3)cc2CS1
InChIInChI=1S/C11H9N3OS/c15-11-13-10-2-1-9(5-8(10)6-16-11)14-4-3-12-7-14/h1-5,7H,6H2,(H,13,15)
InChIKeyIIYREIGPJKLDTF-UHFFFAOYSA-N
XLogP2.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-imidazol-1-yl-2-benzofuran-1,3-dione
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1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
1-(4-fluorophenyl)imidazole;hydrobromide
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6-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-ol
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1-naphthalen-2-ylimidazole
CID 23644748
6-imidazol-1-yl-4-methyl-1H-quinoxaline-2,3-dione
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CID 18758587

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one?
The IUPAC name of 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one (CID 19806579) is 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one.
What is the SMILES notation for 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one?
The canonical SMILES for 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one is O=C1Nc2ccc(-n3ccnc3)cc2CS1.
What is the InChIKey of 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one?
The InChIKey is IIYREIGPJKLDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c15-11-13-10-2-1-9(5-8(10)6-16-11)14-4-3-12-7-14/h1-5,7H,6H2,(H,13,15).
What are the key properties of 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one?
6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one has a molecular weight of 231.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-1,4-dihydro-3,1-benzothiazin-2-one is sourced from PubChem (CID 19806579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).