[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C16H10ClFN4O6 — CID 6141504

IUPAC[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H10ClFN4O6/c1-7-12(14(20-27-7)13-8(17)3-2-4-9(13)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21)
InChIKeyLIMUDLDOWYWPIX-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.42
Rot. Bonds5

About [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 6141504) has the molecular formula C16H10ClFN4O6 and a molecular weight of 408.73 g/mol. Its IUPAC name is [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID6141504
Molecular FormulaC16H10ClFN4O6
Molecular Weight408.73 g/mol
Exact Mass408.03
IUPAC Name[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H10ClFN4O6/c1-7-12(14(20-27-7)13-8(17)3-2-4-9(13)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21)
InChIKeyLIMUDLDOWYWPIX-UHFFFAOYSA-N
XLogP3.42
TPSA146.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6293797
[(Z)-[(2,6-dichlorophenyl)-nitromethylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6368908
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[(Z)-[amino-(6-methyl-3-pyridinyl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377247
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377248
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
(2-cyanophenyl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341086
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183
2-(4-fluorophenoxy)ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825415

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 6141504) is [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is LIMUDLDOWYWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O6/c1-7-12(14(20-27-7)13-8(17)3-2-4-9(13)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21).
What are the key properties of [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 408.73 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 6141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).