2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol

C20H20ClFN4O3S — CID 58200286

IUPAC2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol
SMILESCc1cc(Cl)c(OCCO)cc1Nc1nnc2n1[C@H](c1ccc(F)cc1)CS(=O)C2
InChIInChI=1S/C20H20ClFN4O3S/c1-12-8-15(21)18(29-7-6-27)9-16(12)23-20-25-24-19-11-30(28)10-17(26(19)20)13-2-4-14(22)5-3-13/h2-5,8-9,17,27H,6-7,10-11H2,1H3,(H,23,25)/t17-,30?/m0/s1
InChIKeyGWAGQCXMJUUZTD-ZRYJOUNDSA-N
MW450.92 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol

2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol (PubChem CID 58200286) has the molecular formula C20H20ClFN4O3S and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol.

Molecular Properties

Compound Name2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol
PubChem CID58200286
Molecular FormulaC20H20ClFN4O3S
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC Name2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol
SMILESCc1cc(Cl)c(OCCO)cc1Nc1nnc2n1[C@H](c1ccc(F)cc1)CS(=O)C2
InChIInChI=1S/C20H20ClFN4O3S/c1-12-8-15(21)18(29-7-6-27)9-16(12)23-20-25-24-19-11-30(28)10-17(26(19)20)13-2-4-14(22)5-3-13/h2-5,8-9,17,27H,6-7,10-11H2,1H3,(H,23,25)/t17-,30?/m0/s1
InChIKeyGWAGQCXMJUUZTD-ZRYJOUNDSA-N
XLogP3.35
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol?
The IUPAC name of 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol (CID 58200286) is 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol.
What is the SMILES notation for 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol?
The canonical SMILES for 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol is Cc1cc(Cl)c(OCCO)cc1Nc1nnc2n1[C@H](c1ccc(F)cc1)CS(=O)C2.
What is the InChIKey of 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol?
The InChIKey is GWAGQCXMJUUZTD-ZRYJOUNDSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c1-12-8-15(21)18(29-7-6-27)9-16(12)23-20-25-24-19-11-30(28)10-17(26(19)20)13-2-4-14(22)5-3-13/h2-5,8-9,17,27H,6-7,10-11H2,1H3,(H,23,25)/t17-,30?/m0/s1.
What are the key properties of 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol?
2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol has a molecular weight of 450.92 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[(5R)-5-(4-fluorophenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]thiazin-3-yl]amino]-4-methylphenoxy]ethanol is sourced from PubChem (CID 58200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).