5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride

C14H7ClF3N3O3S — CID 11303833

IUPAC5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)Cl)c3c2)c1=O
InChIInChI=1S/C14H7ClF3N3O3S/c1-20-9(14(16,17)18)5-10(22)21(13(20)24)6-2-3-8-7(4-6)11(12(15)23)19-25-8/h2-5H,1H3
InChIKeyXWGGMBBJMUTTTP-UHFFFAOYSA-N
MW389.74 g/mol
LogP2.54
Rot. Bonds2

About 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride

5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride (PubChem CID 11303833) has the molecular formula C14H7ClF3N3O3S and a molecular weight of 389.74 g/mol. Its IUPAC name is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride
PubChem CID11303833
Molecular FormulaC14H7ClF3N3O3S
Molecular Weight389.74 g/mol
Exact Mass388.98
IUPAC Name5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)Cl)c3c2)c1=O
InChIInChI=1S/C14H7ClF3N3O3S/c1-20-9(14(16,17)18)5-10(22)21(13(20)24)6-2-3-8-7(4-6)11(12(15)23)19-25-8/h2-5H,1H3
InChIKeyXWGGMBBJMUTTTP-UHFFFAOYSA-N
XLogP2.54
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride?
The IUPAC name of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride (CID 11303833) is 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride.
What is the SMILES notation for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride?
The canonical SMILES for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)Cl)c3c2)c1=O.
What is the InChIKey of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride?
The InChIKey is XWGGMBBJMUTTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O3S/c1-20-9(14(16,17)18)5-10(22)21(13(20)24)6-2-3-8-7(4-6)11(12(15)23)19-25-8/h2-5H,1H3.
What are the key properties of 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride?
5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride has a molecular weight of 389.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carbonyl chloride is sourced from PubChem (CID 11303833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).