(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

C18H14FN3O2S — CID 1192930

IUPAC(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyZHAJBOXCFPJDIP-HNNXBMFYSA-N
MW355.39 g/mol
LogP3.97
Rot. Bonds3

About (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one

(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 1192930) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID1192930
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyZHAJBOXCFPJDIP-HNNXBMFYSA-N
XLogP3.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2,5-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 699857
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 1045322
(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 1192950
(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 1248967
2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357933
(5R)-2-phenyl-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 950050
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-1,2,4-triazine
CID 171920546
2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 4145870
2-(4-fluorophenyl)-6-methoxy-[1,2,4]triazolo[1,5-a]pyridine
CID 117130795
7-(4-fluorophenyl)-2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498306
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 40504768

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 1192930) is (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is COc1ccc([C@@H]2CC(=O)n3nc(-c4ccc(F)cc4)nc3S2)cc1.
What is the InChIKey of (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is ZHAJBOXCFPJDIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-24-14-8-4-11(5-9-14)15-10-16(23)22-18(25-15)20-17(21-22)12-2-6-13(19)7-3-12/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 355.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 1192930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).