3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H5ClF3N3O2S — CID 15906560

IUPAC3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1
InChIInChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21)
InChIKeyJXVSSXOHWSKCLN-UHFFFAOYSA-N
MW347.71 g/mol
LogP2.81
Rot. Bonds1

About 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 15906560) has the molecular formula C12H5ClF3N3O2S and a molecular weight of 347.71 g/mol. Its IUPAC name is 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID15906560
Molecular FormulaC12H5ClF3N3O2S
Molecular Weight347.71 g/mol
Exact Mass346.97
IUPAC Name3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1
InChIInChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21)
InChIKeyJXVSSXOHWSKCLN-UHFFFAOYSA-N
XLogP2.81
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11472874
3-(1,2-Benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477618
5-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonitrile
CID 15477619
1-methyl-3-(3-methyl-1,2-benzisothiazol-5-yl)-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15477620
3-(3-Ethyl-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477621
3-(3-chloro-1,2-benzisothiazol-5-yl)-1-methyl-6-(trifluoromethyl)-2,4(1H,3H)-pyrimidinedione
CID 15906561
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778429
3-(3-Bromo-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778442
2-[3-(3-Methyl-1,2-benzothiazol-5-yl)-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetonitrile
CID 17778445
1-Methyl-3-(3-phenyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778457
1-Ethyl-3-(3-methyl-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778491
3-(3-Methyl-1,2-benzothiazol-5-yl)-1-(2-methylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17778508

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 15906560) is 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc2snc(Cl)c2c1.
What is the InChIKey of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is JXVSSXOHWSKCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O2S/c13-10-6-3-5(1-2-7(6)22-18-10)19-9(20)4-8(12(14,15)16)17-11(19)21/h1-4H,(H,17,21).
What are the key properties of 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 347.71 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15906560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).