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

C16H12F2N4O4S — CID 7975070

IUPAC(Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H12F2N4O4S/c1-19-16-21(20-8-12-6-7-14(25-12)22(23)24)13(9-27-16)10-2-4-11(5-3-10)26-15(17)18/h2-9,15H,1H3/b19-16-,20-8-
InChIKeyZUKGZWOYRMHGHO-XLXKVFIWSA-N
MW394.36 g/mol
LogP3.73
Rot. Bonds6

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

(Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 7975070) has the molecular formula C16H12F2N4O4S and a molecular weight of 394.36 g/mol. Its IUPAC name is (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID7975070
Molecular FormulaC16H12F2N4O4S
Molecular Weight394.36 g/mol
Exact Mass394.05
IUPAC Name(Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H12F2N4O4S/c1-19-16-21(20-8-12-6-7-14(25-12)22(23)24)13(9-27-16)10-2-4-11(5-3-10)26-15(17)18/h2-9,15H,1H3/b19-16-,20-8-
InChIKeyZUKGZWOYRMHGHO-XLXKVFIWSA-N
XLogP3.73
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 7975070) is (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ZUKGZWOYRMHGHO-XLXKVFIWSA-N. The full InChI is InChI=1S/C16H12F2N4O4S/c1-19-16-21(20-8-12-6-7-14(25-12)22(23)24)13(9-27-16)10-2-4-11(5-3-10)26-15(17)18/h2-9,15H,1H3/b19-16-,20-8-.
What are the key properties of (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
(Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 394.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 7975070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).