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

C13H7ClF3N3O2S — CID 15906561

IUPAC3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(Cl)c3c2)c1=O
InChIInChI=1S/C13H7ClF3N3O2S/c1-19-9(13(15,16)17)5-10(21)20(12(19)22)6-2-3-8-7(4-6)11(14)18-23-8/h2-5H,1H3
InChIKeyDQQZRQIPLFKMMK-UHFFFAOYSA-N
MW361.73 g/mol
LogP2.82
Rot. Bonds1

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

3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15906561) has the molecular formula C13H7ClF3N3O2S and a molecular weight of 361.73 g/mol. Its IUPAC name is 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15906561
Molecular FormulaC13H7ClF3N3O2S
Molecular Weight361.73 g/mol
Exact Mass360.99
IUPAC Name3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(Cl)c3c2)c1=O
InChIInChI=1S/C13H7ClF3N3O2S/c1-19-9(13(15,16)17)5-10(21)20(12(19)22)6-2-3-8-7(4-6)11(14)18-23-8/h2-5H,1H3
InChIKeyDQQZRQIPLFKMMK-UHFFFAOYSA-N
XLogP2.82
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15906561) is 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(Cl)c3c2)c1=O.
What is the InChIKey of 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DQQZRQIPLFKMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O2S/c1-19-9(13(15,16)17)5-10(21)20(12(19)22)6-2-3-8-7(4-6)11(14)18-23-8/h2-5H,1H3.
What are the key properties of 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 361.73 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15906561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).