methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate

C15H14F3N3O4S — CID 174422312

IUPACmethyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)c1nsc2ccc(N3C(O)C=C(C(F)(F)F)N(C)C3O)cc12
InChIInChI=1S/C15H14F3N3O4S/c1-20-10(15(16,17)18)6-11(22)21(14(20)24)7-3-4-9-8(5-7)12(19-26-9)13(23)25-2/h3-6,11,14,22,24H,1-2H3
InChIKeyHDSCAOAEVIUBCR-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.88
Rot. Bonds2

About methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate

methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate (PubChem CID 174422312) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate
PubChem CID174422312
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Namemethyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate
SMILESCOC(=O)c1nsc2ccc(N3C(O)C=C(C(F)(F)F)N(C)C3O)cc12
InChIInChI=1S/C15H14F3N3O4S/c1-20-10(15(16,17)18)6-11(22)21(14(20)24)7-3-4-9-8(5-7)12(19-26-9)13(23)25-2/h3-6,11,14,22,24H,1-2H3
InChIKeyHDSCAOAEVIUBCR-UHFFFAOYSA-N
XLogP1.88
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate?
The IUPAC name of methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate (CID 174422312) is methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate?
The canonical SMILES for methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate is COC(=O)c1nsc2ccc(N3C(O)C=C(C(F)(F)F)N(C)C3O)cc12.
What is the InChIKey of methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate?
The InChIKey is HDSCAOAEVIUBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-20-10(15(16,17)18)6-11(22)21(14(20)24)7-3-4-9-8(5-7)12(19-26-9)13(23)25-2/h3-6,11,14,22,24H,1-2H3.
What are the key properties of methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate?
methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,4-dihydroxy-1-methyl-6-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 174422312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).