2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile

C15H9F3N4O2S — CID 22119923

IUPAC2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CC#N)c3c2)c1=O
InChIInChI=1S/C15H9F3N4O2S/c1-21-12(15(16,17)18)7-13(23)22(14(21)24)8-2-3-11-9(6-8)10(4-5-19)20-25-11/h2-3,6-7H,4H2,1H3
InChIKeyTURQCINHOUHXNR-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.23
Rot. Bonds2

About 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile

2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile (PubChem CID 22119923) has the molecular formula C15H9F3N4O2S and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
PubChem CID22119923
Molecular FormulaC15H9F3N4O2S
Molecular Weight366.32 g/mol
Exact Mass366.04
IUPAC Name2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CC#N)c3c2)c1=O
InChIInChI=1S/C15H9F3N4O2S/c1-21-12(15(16,17)18)7-13(23)22(14(21)24)8-2-3-11-9(6-8)10(4-5-19)20-25-11/h2-3,6-7H,4H2,1H3
InChIKeyTURQCINHOUHXNR-UHFFFAOYSA-N
XLogP2.23
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3,6-Dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-1,2-benzisothiazole-3-carboxylic acid chloride
CID 11303833
1-Methyl-6-(trifluoromethyl)-3-(3-valeryl-1,2-benzisothiazol-5-yl)-2,4(1H,3H)-pyrimidinedione
CID 11304446
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile (CID 22119923) is 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CC#N)c3c2)c1=O.
What is the InChIKey of 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile?
The InChIKey is TURQCINHOUHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O2S/c1-21-12(15(16,17)18)7-13(23)22(14(21)24)8-2-3-11-9(6-8)10(4-5-19)20-25-11/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile?
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile has a molecular weight of 366.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 22119923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).