4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C19H14N4O4S — CID 23798220

IUPAC4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H14N4O4S/c1-2-9-20-19-22(21-11-14-7-8-18(26-14)23(24)25)15(12-28-19)17-10-13-5-3-4-6-16(13)27-17/h2-8,10-12H,1,9H2/b20-19-,21-11?
InChIKeyVRHKCENHYARNMY-PCSFFSRSSA-N
MW394.41 g/mol
LogP4.43
Rot. Bonds6

About 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23798220) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID23798220
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C19H14N4O4S/c1-2-9-20-19-22(21-11-14-7-8-18(26-14)23(24)25)15(12-28-19)17-10-13-5-3-4-6-16(13)27-17/h2-8,10-12H,1,9H2/b20-19-,21-11?
InChIKeyVRHKCENHYARNMY-PCSFFSRSSA-N
XLogP4.43
TPSA99.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23878562
4-(1-benzofuran-2-yl)-N-(3,4-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23740733
4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23799345
2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218688
4-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135548999
4-(1-benzofuran-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 135843302
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
4-(1-benzofuran-2-yl)-N-prop-2-enyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23906383
2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135799781
N-methyl-4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23824686
N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23793462
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23798220) is 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is VRHKCENHYARNMY-PCSFFSRSSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-2-9-20-19-22(21-11-14-7-8-18(26-14)23(24)25)15(12-28-19)17-10-13-5-3-4-6-16(13)27-17/h2-8,10-12H,1,9H2/b20-19-,21-11?.
What are the key properties of 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 394.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23798220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).