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

C17H16N4O3S — CID 23793462

IUPACN-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N4O3S/c1-3-18-17-20(19-10-14-8-9-16(24-14)21(22)23)15(11-25-17)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b18-17-,19-10?
InChIKeyHAKAGWHBKBGLLB-OBPOFPIRSA-N
MW356.41 g/mol
LogP3.83
Rot. Bonds5

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

N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23793462) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23793462
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H16N4O3S/c1-3-18-17-20(19-10-14-8-9-16(24-14)21(22)23)15(11-25-17)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b18-17-,19-10?
InChIKeyHAKAGWHBKBGLLB-OBPOFPIRSA-N
XLogP3.83
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.83
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

N-benzyl-3-[(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 23818844
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-(4-fluorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23850015
3-[(5-nitrofuran-2-yl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 23908093
(Z)-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-imine
CID 7975050
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-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23882680
4-(1-benzofuran-2-yl)-3-[(5-nitrofuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23798220
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2436592
(Z)-3-[(Z)-benzylideneamino]-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 7959634

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 23793462) is N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is HAKAGWHBKBGLLB-OBPOFPIRSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-18-17-20(19-10-14-8-9-16(24-14)21(22)23)15(11-25-17)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b18-17-,19-10?.
What are the key properties of N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 356.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methylphenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23793462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).