N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide

C25H19FN4O3S — CID 10672179

IUPACN-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESCOc1ccccc1-c1nnc2n1C(=O)C(NC(=O)c1ccccc1)C(c1cccc(F)c1)S2
InChIInChI=1S/C25H19FN4O3S/c1-33-19-13-6-5-12-18(19)22-28-29-25-30(22)24(32)20(27-23(31)15-8-3-2-4-9-15)21(34-25)16-10-7-11-17(26)14-16/h2-14,20-21H,1H3,(H,27,31)
InChIKeyVRORNFDRQHWMKE-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.38
Rot. Bonds5

About N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide

N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (PubChem CID 10672179) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
PubChem CID10672179
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC NameN-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESCOc1ccccc1-c1nnc2n1C(=O)C(NC(=O)c1ccccc1)C(c1cccc(F)c1)S2
InChIInChI=1S/C25H19FN4O3S/c1-33-19-13-6-5-12-18(19)22-28-29-25-30(22)24(32)20(27-23(31)15-8-3-2-4-9-15)21(34-25)16-10-7-11-17(26)14-16/h2-14,20-21H,1H3,(H,27,31)
InChIKeyVRORNFDRQHWMKE-UHFFFAOYSA-N
XLogP4.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The IUPAC name of N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (CID 10672179) is N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide.
What is the SMILES notation for N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The canonical SMILES for N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is COc1ccccc1-c1nnc2n1C(=O)C(NC(=O)c1ccccc1)C(c1cccc(F)c1)S2.
What is the InChIKey of N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The InChIKey is VRORNFDRQHWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c1-33-19-13-6-5-12-18(19)22-28-29-25-30(22)24(32)20(27-23(31)15-8-3-2-4-9-15)21(34-25)16-10-7-11-17(26)14-16/h2-14,20-21H,1H3,(H,27,31).
What are the key properties of N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide has a molecular weight of 474.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-fluorophenyl)-3-(2-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is sourced from PubChem (CID 10672179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).