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

C18H16F2N4O5S — CID 6902625

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16F2N4O5S/c1-27-9-8-21-18-23(22-10-14-6-7-16(28-14)24(25)26)15(11-30-18)12-2-4-13(5-3-12)29-17(19)20/h2-7,10-11,17H,8-9H2,1H3/b21-18-,22-10+
InChIKeyDKMFHYRFBVJKKJ-HNRAKDTKSA-N
MW438.41 g/mol
LogP3.75
Rot. Bonds9

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

(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6902625) has the molecular formula C18H16F2N4O5S and a molecular weight of 438.41 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6902625
Molecular FormulaC18H16F2N4O5S
Molecular Weight438.41 g/mol
Exact Mass438.08
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H16F2N4O5S/c1-27-9-8-21-18-23(22-10-14-6-7-16(28-14)24(25)26)15(11-30-18)12-2-4-13(5-3-12)29-17(19)20/h2-7,10-11,17H,8-9H2,1H3/b21-18-,22-10+
InChIKeyDKMFHYRFBVJKKJ-HNRAKDTKSA-N
XLogP3.75
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 6903741
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2365552
4-[4-(difluoromethoxy)phenyl]-3-[(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2457113
4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2457161
(Z)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 5676694
(Z)-4-[4-(difluoromethoxy)phenyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 5687856
(Z)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 5687865
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6906090
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 6906091
(Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974716
(Z)-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7974719
(Z)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7974799

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 6902625) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is DKMFHYRFBVJKKJ-HNRAKDTKSA-N. The full InChI is InChI=1S/C18H16F2N4O5S/c1-27-9-8-21-18-23(22-10-14-6-7-16(28-14)24(25)26)15(11-30-18)12-2-4-13(5-3-12)29-17(19)20/h2-7,10-11,17H,8-9H2,1H3/b21-18-,22-10+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 438.41 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6902625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).