(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C17H15N3O2S — CID 156591774

IUPAC(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC2NCNN12
InChIInChI=1S/C17H15N3O2S/c21-16-15(23-17-18-11-19-20(16)17)10-12-5-4-8-14(9-12)22-13-6-2-1-3-7-13/h1-10,17-19H,11H2/b15-10-
InChIKeySNHLUJLZSFHBFD-GDNBJRDFSA-N
MW325.39 g/mol
LogP2.74
Rot. Bonds3

About (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 156591774) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID156591774
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC2NCNN12
InChIInChI=1S/C17H15N3O2S/c21-16-15(23-17-18-11-19-20(16)17)10-12-5-4-8-14(9-12)22-13-6-2-1-3-7-13/h1-10,17-19H,11H2/b15-10-
InChIKeySNHLUJLZSFHBFD-GDNBJRDFSA-N
XLogP2.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 156591774) is (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC2NCNN12.
What is the InChIKey of (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SNHLUJLZSFHBFD-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16-15(23-17-18-11-19-20(16)17)10-12-5-4-8-14(9-12)22-13-6-2-1-3-7-13/h1-10,17-19H,11H2/b15-10-.
What are the key properties of (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 325.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-phenoxyphenyl)methylidene]-1,2,3,3a-tetrahydro-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 156591774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).