3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione

C11H6ClN3O2S — CID 114002839

IUPAC3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cl)[nH]c(=O)n1-c1ccc2ncsc2c1
InChIInChI=1S/C11H6ClN3O2S/c12-9-4-10(16)15(11(17)14-9)6-1-2-7-8(3-6)18-5-13-7/h1-5H,(H,14,17)
InChIKeyLGTRVPQBYYFEOA-UHFFFAOYSA-N
MW279.71 g/mol
LogP1.79
Rot. Bonds1

About 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione

3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione (PubChem CID 114002839) has the molecular formula C11H6ClN3O2S and a molecular weight of 279.71 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
PubChem CID114002839
Molecular FormulaC11H6ClN3O2S
Molecular Weight279.71 g/mol
Exact Mass278.99
IUPAC Name3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cl)[nH]c(=O)n1-c1ccc2ncsc2c1
InChIInChI=1S/C11H6ClN3O2S/c12-9-4-10(16)15(11(17)14-9)6-1-2-7-8(3-6)18-5-13-7/h1-5H,(H,14,17)
InChIKeyLGTRVPQBYYFEOA-UHFFFAOYSA-N
XLogP1.79
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192
3-(4-bromo-3-chlorophenyl)-6-chloro-1H-pyrimidine-2,4-dione
CID 107618042
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
6-chloro-3-(3-ethyl-4-methylphenyl)-1H-pyrimidine-2,4-dione
CID 114250798
6-chloro-3-(3,5-dichloro-4-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 107581190
3-(1,3-benzothiazol-6-yl)-4-ethyl-1H-imidazole-2-thione
CID 107806447
3-(1,3-benzothiazol-6-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107805933
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
3-(1,3-benzothiazol-6-yl)-6-bromo-1H-benzimidazole-2-thione
CID 107805939
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
5-amino-2-(1,3-benzothiazol-6-yl)-4H-pyrazol-3-one
CID 96599066
1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107806707

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione (CID 114002839) is 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione is O=c1cc(Cl)[nH]c(=O)n1-c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione?
The InChIKey is LGTRVPQBYYFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2S/c12-9-4-10(16)15(11(17)14-9)6-1-2-7-8(3-6)18-5-13-7/h1-5H,(H,14,17).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione?
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione has a molecular weight of 279.71 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114002839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).