N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

C13H7F3N4O3S — CID 86664230

IUPACN-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc3ccc(C(F)(F)F)cc3s2)o1
InChIInChI=1S/C13H7F3N4O3S/c14-13(15,16)7-1-3-9-10(5-7)24-12(18-9)19-17-6-8-2-4-11(23-8)20(21)22/h1-6H,(H,18,19)
InChIKeyUWVCEJGIODPGJR-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.26
Rot. Bonds4

About N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 86664230) has the molecular formula C13H7F3N4O3S and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID86664230
Molecular FormulaC13H7F3N4O3S
Molecular Weight356.29 g/mol
Exact Mass356.02
IUPAC NameN-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C=NNc2nc3ccc(C(F)(F)F)cc3s2)o1
InChIInChI=1S/C13H7F3N4O3S/c14-13(15,16)7-1-3-9-10(5-7)24-12(18-9)19-17-6-8-2-4-11(23-8)20(21)22/h1-6H,(H,18,19)
InChIKeyUWVCEJGIODPGJR-UHFFFAOYSA-N
XLogP4.26
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

6-fluoro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 87413708
[(5-nitrofuran-2-yl)-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylidene]hydrazine
CID 173060156
N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
CID 71677334
4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinolin-2-amine
CID 6248090
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44943712
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
N'-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carbohydrazide;6-chloro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;6-chloro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;N'-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carbohydrazide;6-nitro-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-benzothiazol-2-amine;6-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 172985455
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 8609144
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyridin-2-amine
CID 5339902
6-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 6299832

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 86664230) is N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc(C=NNc2nc3ccc(C(F)(F)F)cc3s2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is UWVCEJGIODPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O3S/c14-13(15,16)7-1-3-9-10(5-7)24-12(18-9)19-17-6-8-2-4-11(23-8)20(21)22/h1-6H,(H,18,19).
What are the key properties of N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 356.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methylideneamino]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 86664230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).