(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

C18H17FN4O3S — CID 7975041

IUPAC(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCCCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17FN4O3S/c1-2-3-10-20-18-22(21-11-15-8-9-17(26-15)23(24)25)16(12-27-18)13-4-6-14(19)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b20-18-,21-11-
InChIKeyWEAATHNVWLNUJZ-CXJNZJNUSA-N
MW388.42 g/mol
LogP4.44
Rot. Bonds7

About (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 7975041) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID7975041
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCCCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H17FN4O3S/c1-2-3-10-20-18-22(21-11-15-8-9-17(26-15)23(24)25)16(12-27-18)13-4-6-14(19)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b20-18-,21-11-
InChIKeyWEAATHNVWLNUJZ-CXJNZJNUSA-N
XLogP4.44
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 7975041) is (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is CCCC/N=c1\scc(-c2ccc(F)cc2)n1/N=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is WEAATHNVWLNUJZ-CXJNZJNUSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-2-3-10-20-18-22(21-11-15-8-9-17(26-15)23(24)25)16(12-27-18)13-4-6-14(19)7-5-13/h4-9,11-12H,2-3,10H2,1H3/b20-18-,21-11-.
What are the key properties of (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
(Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 388.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-4-(4-fluorophenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 7975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).