6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one

C5H3ClN2OS2 — CID 57020535

IUPAC6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one
SMILESO=C1NSc2sc(Cl)cc2N1
InChIInChI=1S/C5H3ClN2OS2/c6-3-1-2-4(10-3)11-8-5(9)7-2/h1H,(H2,7,8,9)
InChIKeyFEMNDXCFWLGSLM-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.54
Rot. Bonds

About 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one

6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one (PubChem CID 57020535) has the molecular formula C5H3ClN2OS2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one
PubChem CID57020535
Molecular FormulaC5H3ClN2OS2
Molecular Weight206.68 g/mol
Exact Mass205.94
IUPAC Name6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one
SMILESO=C1NSc2sc(Cl)cc2N1
InChIInChI=1S/C5H3ClN2OS2/c6-3-1-2-4(10-3)11-8-5(9)7-2/h1H,(H2,7,8,9)
InChIKeyFEMNDXCFWLGSLM-UHFFFAOYSA-N
XLogP2.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one (CID 57020535) is 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one is O=C1NSc2sc(Cl)cc2N1.
What is the InChIKey of 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one?
The InChIKey is FEMNDXCFWLGSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2OS2/c6-3-1-2-4(10-3)11-8-5(9)7-2/h1H,(H2,7,8,9).
What are the key properties of 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one?
6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one has a molecular weight of 206.68 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 57020535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).