[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate

C15H14F2N2O4S — CID 19324251

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O/N=C(\N)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C15H14F2N2O4S/c1-2-21-11-8-9(5-6-10(11)22-15(16)17)14(20)23-19-13(18)12-4-3-7-24-12/h3-8,15H,2H2,1H3,(H2,18,19)
InChIKeyREXAVUPYWFUZRK-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.23
Rot. Bonds7

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 19324251) has the molecular formula C15H14F2N2O4S and a molecular weight of 356.35 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID19324251
Molecular FormulaC15H14F2N2O4S
Molecular Weight356.35 g/mol
Exact Mass356.06
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)O/N=C(\N)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C15H14F2N2O4S/c1-2-21-11-8-9(5-6-10(11)22-15(16)17)14(20)23-19-13(18)12-4-3-7-24-12/h3-8,15H,2H2,1H3,(H2,18,19)
InChIKeyREXAVUPYWFUZRK-UHFFFAOYSA-N
XLogP3.23
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[(Z)-1-thiophen-2-ylethylideneamino] 3,4,5-triethoxybenzoate
CID 6160907
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-(difluoromethoxy)-3-methoxybenzoate
CID 19294020
4-(difluoromethoxy)-3-ethoxy-N-phenylbenzamide
CID 3461612
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 29438607
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 19324251) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)O/N=C(\N)c2cccs2)ccc1OC(F)F.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is REXAVUPYWFUZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O4S/c1-2-21-11-8-9(5-6-10(11)22-15(16)17)14(20)23-19-13(18)12-4-3-7-24-12/h3-8,15H,2H2,1H3,(H2,18,19).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 356.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 19324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).