5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide

C12H11BrN2O2S — CID 5411784

IUPAC5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide
SMILESCCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1
InChIInChI=1S/C12H11BrN2O2S/c1-2-8-3-4-9(18-8)7-14-15-12(16)10-5-6-11(13)17-10/h3-7H,2H2,1H3,(H,15,16)/b14-7-
InChIKeyZDJVOYNPEDHNIE-AUWJEWJLSA-N
MW327.20 g/mol
LogP3.43
Rot. Bonds4

About 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide

5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide (PubChem CID 5411784) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide
PubChem CID5411784
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide
SMILESCCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1
InChIInChI=1S/C12H11BrN2O2S/c1-2-8-3-4-9(18-8)7-14-15-12(16)10-5-6-11(13)17-10/h3-7H,2H2,1H3,(H,15,16)/b14-7-
InChIKeyZDJVOYNPEDHNIE-AUWJEWJLSA-N
XLogP3.43
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide (CID 5411784) is 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide is CCc1ccc(/C=N\NC(=O)c2ccc(Br)o2)s1.
What is the InChIKey of 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide?
The InChIKey is ZDJVOYNPEDHNIE-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-2-8-3-4-9(18-8)7-14-15-12(16)10-5-6-11(13)17-10/h3-7H,2H2,1H3,(H,15,16)/b14-7-.
What are the key properties of 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide?
5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 327.20 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 5411784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).