[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate

C12H9ClN2O2S — CID 6088369

IUPAC[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
SMILESN/C(=N/OC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-9-5-2-1-4-8(9)11(14)15-17-12(16)10-6-3-7-18-10/h1-7H,(H2,14,15)
InChIKeyVZYBQNVPMHHGIF-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.88
Rot. Bonds3

About [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate

[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate (PubChem CID 6088369) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
PubChem CID6088369
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
SMILESN/C(=N/OC(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-9-5-2-1-4-8(9)11(14)15-17-12(16)10-6-3-7-18-10/h1-7H,(H2,14,15)
InChIKeyVZYBQNVPMHHGIF-UHFFFAOYSA-N
XLogP2.88
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(Z)-[amino(thiophen-2-yl)methylidene]amino] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19296248
[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
CID 2819013
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-(2-chlorophenyl)acetamide
CID 103597657
[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
CID 135443993
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
[[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] thiophene-2-carboxylate
CID 2797600
aminomethyl thiophene-2-carboxylate
CID 142796710
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate (CID 6088369) is [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate is N/C(=N/OC(=O)c1cccs1)c1ccccc1Cl.
What is the InChIKey of [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate?
The InChIKey is VZYBQNVPMHHGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-9-5-2-1-4-8(9)11(14)15-17-12(16)10-6-3-7-18-10/h1-7H,(H2,14,15).
What are the key properties of [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate?
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate has a molecular weight of 280.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 6088369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).