methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

C14H11F3N4O3S2 — CID 71660317

IUPACmethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3
InChIKeyYXXZPFGDJYQUPY-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 71660317) has the molecular formula C14H11F3N4O3S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID71660317
Molecular FormulaC14H11F3N4O3S2
Molecular Weight404.40 g/mol
Exact Mass404.02
IUPAC Namemethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3
InChIKeyYXXZPFGDJYQUPY-UHFFFAOYSA-N
XLogP2.75
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 71660317) is methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is YXXZPFGDJYQUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(23)20(6)12(16)17)9-4-8-10(3-7(9)15)26-13(18-8)25-5-11(22)24-2/h3-4,12H,5H2,1-2H3.
What are the key properties of methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 404.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 71660317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).