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

C13H9F3N4O3S2 — CID 71660351

IUPACmethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3
InChIKeyVSHQJYJNLVGTBL-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.34
Rot. Bonds3

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

methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (PubChem CID 71660351) has the molecular formula C13H9F3N4O3S2 and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Namemethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
PubChem CID71660351
Molecular FormulaC13H9F3N4O3S2
Molecular Weight390.37 g/mol
Exact Mass390.01
IUPAC Namemethyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate
SMILESCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3
InChIKeyVSHQJYJNLVGTBL-UHFFFAOYSA-N
XLogP3.34
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl [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 methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate (CID 71660351) is methyl [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 methyl [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 methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate is COC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
The InChIKey is VSHQJYJNLVGTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3S2/c1-5-18-20(12(21)19(5)10(15)16)8-4-7-9(3-6(8)14)24-11(17-7)25-13(22)23-2/h3-4,10H,1-2H3.
What are the key properties of methyl [5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanylformate?
methyl [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 390.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [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 71660351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).