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

C20H13N5O4S — CID 4709823

IUPAC2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2sc(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3
InChIKeyGQRRCWUDOIGZMF-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 4709823) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID4709823
Molecular FormulaC20H13N5O4S
Molecular Weight419.42 g/mol
Exact Mass419.07
IUPAC Name2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2sc(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3
InChIKeyGQRRCWUDOIGZMF-UHFFFAOYSA-N
XLogP2.97
TPSA108.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.97
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

(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-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709815
2-(2-methylfuran-3-yl)-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709724
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(phenoxymethyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4709818
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)-5-[(4-nitrophenyl)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125364
(5Z)-2-(furan-2-yl)-5-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143467
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2,4-dichloro-5-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 24895571
(5Z)-2-ethyl-5-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256212
2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4709877
[2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6131696
3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71951949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1occc1-c1nc2sc(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1.
What is the InChIKey of 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?
The InChIKey is GQRRCWUDOIGZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4709823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).