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

C21H13N5O3S — CID 4709815

IUPAC5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C21H13N5O3S/c27-20-18(30-21-22-19(23-25(20)21)14-5-2-1-3-6-14)13-17-7-4-12-24(17)15-8-10-16(11-9-15)26(28)29/h1-13H
InChIKeyFPQSBWWZSGZKOR-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.06
Rot. Bonds4

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

5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4709815) has the molecular formula C21H13N5O3S and a molecular weight of 415.43 g/mol. Its IUPAC name is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709815
Molecular FormulaC21H13N5O3S
Molecular Weight415.43 g/mol
Exact Mass415.07
IUPAC Name5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccccc3)nn12
InChIInChI=1S/C21H13N5O3S/c27-20-18(30-21-22-19(23-25(20)21)14-5-2-1-3-6-14)13-17-7-4-12-24(17)15-8-10-16(11-9-15)26(28)29/h1-13H
InChIKeyFPQSBWWZSGZKOR-UHFFFAOYSA-N
XLogP3.06
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709818
(5Z)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125364
(5E)-5-benzylidene-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10521811
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
(5Z)-5-[(2-fluorophenyl)methylidene]-2-(3-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1319655
2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4977173
(5Z)-2-phenyl-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126652
(5Z)-2-(4-methylphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125299
(5Z)-5-[(2-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527442
(5Z)-2-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527445

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[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-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4709815) is 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[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-phenyl-[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-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1c(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc(-c3ccccc3)nn12.
What is the InChIKey of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is FPQSBWWZSGZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O3S/c27-20-18(30-21-22-19(23-25(20)21)14-5-2-1-3-6-14)13-17-7-4-12-24(17)15-8-10-16(11-9-15)26(28)29/h1-13H.
What are the key properties of 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 415.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4709815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).