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

C17H14F2N4O4S — CID 7974799

IUPAC(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H14F2N4O4S/c1-2-20-17-22(21-9-13-7-8-15(26-13)23(24)25)14(10-28-17)11-3-5-12(6-4-11)27-16(18)19/h3-10,16H,2H2,1H3/b20-17-,21-9-
InChIKeyNWJNAZFCOLETBM-VYLIHJBNSA-N
MW408.39 g/mol
LogP4.12
Rot. Bonds7

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

(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 7974799) has the molecular formula C17H14F2N4O4S and a molecular weight of 408.39 g/mol. Its IUPAC name is (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID7974799
Molecular FormulaC17H14F2N4O4S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H14F2N4O4S/c1-2-20-17-22(21-9-13-7-8-15(26-13)23(24)25)14(10-28-17)11-3-5-12(6-4-11)27-16(18)19/h3-10,16H,2H2,1H3/b20-17-,21-9-
InChIKeyNWJNAZFCOLETBM-VYLIHJBNSA-N
XLogP4.12
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.12
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-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 7974799) is (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is CC/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-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is NWJNAZFCOLETBM-VYLIHJBNSA-N. The full InChI is InChI=1S/C17H14F2N4O4S/c1-2-20-17-22(21-9-13-7-8-15(26-13)23(24)25)14(10-28-17)11-3-5-12(6-4-11)27-16(18)19/h3-10,16H,2H2,1H3/b20-17-,21-9-.
What are the key properties of (Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 408.39 g/mol, XLogP of 4.12, 7 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-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 7974799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).