5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C22H15N5O4S — CID 4709818

IUPAC5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(COc3ccccc3)nn12
InChIInChI=1S/C22H15N5O4S/c28-21-19(13-17-5-4-12-25(17)15-8-10-16(11-9-15)27(29)30)32-22-23-20(24-26(21)22)14-31-18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVHEAXJIXWWTQKI-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.98
Rot. Bonds6

About 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4709818) has the molecular formula C22H15N5O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709818
Molecular FormulaC22H15N5O4S
Molecular Weight445.46 g/mol
Exact Mass445.08
IUPAC Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(COc3ccccc3)nn12
InChIInChI=1S/C22H15N5O4S/c28-21-19(13-17-5-4-12-25(17)15-8-10-16(11-9-15)27(29)30)32-22-23-20(24-26(21)22)14-31-18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyVHEAXJIXWWTQKI-UHFFFAOYSA-N
XLogP2.98
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709815
2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709823
(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6196365
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256212
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
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041477
(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18821489
2-[(4-methylphenoxy)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709905
(5Z)-5-[(4-nitrophenyl)methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 177165951
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
(5Z)-2-methyl-5-[(3-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256152

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4709818) is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(COc3ccccc3)nn12.
What is the InChIKey of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is VHEAXJIXWWTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S/c28-21-19(13-17-5-4-12-25(17)15-8-10-16(11-9-15)27(29)30)32-22-23-20(24-26(21)22)14-31-18-6-2-1-3-7-18/h1-13H,14H2.
What are the key properties of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 445.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4709818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).