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

C25H18ClFN4O3S — CID 10577598

IUPACN-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESO=C(NC1C(=O)n2c(COc3cccc(Cl)c3)nnc2SC1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H18ClFN4O3S/c26-17-7-4-8-19(13-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-5-2-1-3-6-16)22(35-25)15-9-11-18(27)12-10-15/h1-13,21-22H,14H2,(H,28,32)
InChIKeyWABWDELYQHCCPI-UHFFFAOYSA-N
MW508.96 g/mol
LogP4.94
Rot. Bonds6

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

N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (PubChem CID 10577598) has the molecular formula C25H18ClFN4O3S and a molecular weight of 508.96 g/mol. Its IUPAC name is N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
PubChem CID10577598
Molecular FormulaC25H18ClFN4O3S
Molecular Weight508.96 g/mol
Exact Mass508.08
IUPAC NameN-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
SMILESO=C(NC1C(=O)n2c(COc3cccc(Cl)c3)nnc2SC1c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C25H18ClFN4O3S/c26-17-7-4-8-19(13-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-5-2-1-3-6-16)22(35-25)15-9-11-18(27)12-10-15/h1-13,21-22H,14H2,(H,28,32)
InChIKeyWABWDELYQHCCPI-UHFFFAOYSA-N
XLogP4.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The IUPAC name of N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide (CID 10577598) is N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-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-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The canonical SMILES for N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is O=C(NC1C(=O)n2c(COc3cccc(Cl)c3)nnc2SC1c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
The InChIKey is WABWDELYQHCCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S/c26-17-7-4-8-19(13-17)34-14-20-29-30-25-31(20)24(33)21(28-23(32)16-5-2-1-3-6-16)22(35-25)15-9-11-18(27)12-10-15/h1-13,21-22H,14H2,(H,28,32).
What are the key properties of N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide?
N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide has a molecular weight of 508.96 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenoxy)methyl]-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide is sourced from PubChem (CID 10577598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).