N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine

C21H16N4O3S — CID 23818844

IUPACN-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(C=Nn2c(-c3ccccc3)cs/c2=N\Cc2ccccc2)o1
InChIInChI=1S/C21H16N4O3S/c26-25(27)20-12-11-18(28-20)14-23-24-19(17-9-5-2-6-10-17)15-29-21(24)22-13-16-7-3-1-4-8-16/h1-12,14-15H,13H2/b22-21-,23-14?
InChIKeySVLKQYFPPKSUHN-ZVQXNALJSA-N
MW404.45 g/mol
LogP4.70
Rot. Bonds6

About N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine

N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine (PubChem CID 23818844) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
PubChem CID23818844
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(C=Nn2c(-c3ccccc3)cs/c2=N\Cc2ccccc2)o1
InChIInChI=1S/C21H16N4O3S/c26-25(27)20-12-11-18(28-20)14-23-24-19(17-9-5-2-6-10-17)15-29-21(24)22-13-16-7-3-1-4-8-16/h1-12,14-15H,13H2/b22-21-,23-14?
InChIKeySVLKQYFPPKSUHN-ZVQXNALJSA-N
XLogP4.70
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23793462
N-(2,5-dimethylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-(4-phenylphenyl)-1,3-thiazol-2-imine
CID 23818633
(Z)-4-(4-bromophenyl)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7975149
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
N-methyl-4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23824686
2-hydroxy-5-[3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]benzamide
CID 6218688
4-(4-fluorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23850015
4-(2-fluorophenyl)-N-(4-fluorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23790253
(Z)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7975050
N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23763669
4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23882680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine (CID 23818844) is N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3ccccc3)cs/c2=N\Cc2ccccc2)o1.
What is the InChIKey of N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is SVLKQYFPPKSUHN-ZVQXNALJSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-25(27)20-12-11-18(28-20)14-23-24-19(17-9-5-2-6-10-17)15-29-21(24)22-13-16-7-3-1-4-8-16/h1-12,14-15H,13H2/b22-21-,23-14?.
What are the key properties of N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine?
N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 404.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23818844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).