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

C14H11F3N4O3S2 — CID 71660316

IUPACethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3
InChIKeyPUBIXGGWZWIVEF-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.73
Rot. Bonds4

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

ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (PubChem CID 71660316) has the molecular formula C14H11F3N4O3S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
PubChem CID71660316
Molecular FormulaC14H11F3N4O3S2
Molecular Weight404.40 g/mol
Exact Mass404.02
IUPAC Nameethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3
InChIKeyPUBIXGGWZWIVEF-UHFFFAOYSA-N
XLogP3.73
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The IUPAC name of ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (CID 71660316) is ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate.
What is the SMILES notation for ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The canonical SMILES for ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate is CCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The InChIKey is PUBIXGGWZWIVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S2/c1-3-24-14(23)26-12-18-8-5-9(7(15)4-10(8)25-12)21-13(22)20(11(16)17)6(2)19-21/h4-5,11H,3H2,1-2H3.
What are the key properties of ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate has a molecular weight of 404.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate is sourced from PubChem (CID 71660316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).