2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C23H17N3O3S — CID 4709905

IUPAC2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(OCc2nc3sc(=Cc4ccc(-c5ccccc5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C23H17N3O3S/c1-15-7-9-17(10-8-15)28-14-21-24-23-26(25-21)22(27)20(30-23)13-18-11-12-19(29-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyVHCNNHBWBCPYJR-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.85
Rot. Bonds5

About 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4709905) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709905
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(OCc2nc3sc(=Cc4ccc(-c5ccccc5)o4)c(=O)n3n2)cc1
InChIInChI=1S/C23H17N3O3S/c1-15-7-9-17(10-8-15)28-14-21-24-23-26(25-21)22(27)20(30-23)13-18-11-12-19(29-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyVHCNNHBWBCPYJR-UHFFFAOYSA-N
XLogP3.85
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4709985
2-[(2-methylphenoxy)methyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4710132
(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 6196521
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18808728
acetic acid;pentakis((2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione)
CID 163330282
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431080
ethyl 4-[5-[(Z)-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 18821574
ethyl 4-[5-[(E)-[2-(4-hexoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 6318654
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[(E)-2-(4-propoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821647
ethyl 4-[5-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoate
CID 18821576
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124880

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4709905) is 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccc(OCc2nc3sc(=Cc4ccc(-c5ccccc5)o4)c(=O)n3n2)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VHCNNHBWBCPYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-15-7-9-17(10-8-15)28-14-21-24-23-26(25-21)22(27)20(30-23)13-18-11-12-19(29-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 415.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4709905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).