3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H7N3OS3 — CID 107806438

IUPAC3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc2ncsc2c1
InChIInChI=1S/C13H7N3OS3/c17-12-8-3-4-19-11(8)15-13(18)16(12)7-1-2-9-10(5-7)20-6-14-9/h1-6H,(H,15,18)
InChIKeyNUYAXHGQWGEVRP-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.72
Rot. Bonds1

About 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 107806438) has the molecular formula C13H7N3OS3 and a molecular weight of 317.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID107806438
Molecular FormulaC13H7N3OS3
Molecular Weight317.42 g/mol
Exact Mass316.98
IUPAC Name3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc2ncsc2c1
InChIInChI=1S/C13H7N3OS3/c17-12-8-3-4-19-11(8)15-13(18)16(12)7-1-2-9-10(5-7)20-6-14-9/h1-6H,(H,15,18)
InChIKeyNUYAXHGQWGEVRP-UHFFFAOYSA-N
XLogP3.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63334769
3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396158
3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
CID 107805939
3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107805933
3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
CID 107806447
tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
CID 157046607
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114251236
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712
6-(1,3-benzothiazol-6-yl)-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 107805943

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 107806438) is 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1-c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NUYAXHGQWGEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3OS3/c17-12-8-3-4-19-11(8)15-13(18)16(12)7-1-2-9-10(5-7)20-6-14-9/h1-6H,(H,15,18).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 317.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 107806438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).