3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

C21H19N5O4S — CID 3926397

IUPAC3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1
InChIInChI=1S/C21H19N5O4S/c22-8-3-9-24-10-12-25(13-11-24)21-23-20(27)19(31-21)14-15-6-7-18(30-15)16-4-1-2-5-17(16)26(28)29/h1-2,4-7,14H,3,9-13H2
InChIKeyZYOPOHOOBBENGU-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.36
Rot. Bonds5

About 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 3926397) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
PubChem CID3926397
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1
InChIInChI=1S/C21H19N5O4S/c22-8-3-9-24-10-12-25(13-11-24)21-23-20(27)19(31-21)14-15-6-7-18(30-15)16-4-1-2-5-17(16)26(28)29/h1-2,4-7,14H,3,9-13H2
InChIKeyZYOPOHOOBBENGU-UHFFFAOYSA-N
XLogP3.36
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 34879940
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1424031
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3136009
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6512023
(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6517590
3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 7025052
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4515954
3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 5055797
2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115810

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 3926397) is 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2=NC(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1.
What is the InChIKey of 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is ZYOPOHOOBBENGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c22-8-3-9-24-10-12-25(13-11-24)21-23-20(27)19(31-21)14-15-6-7-18(30-15)16-4-1-2-5-17(16)26(28)29/h1-2,4-7,14H,3,9-13H2.
What are the key properties of 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 437.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 3926397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).