[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate

C13H12N2O3S — CID 19296282

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O/N=C(\N)c2cccs2)c1
InChIInChI=1S/C13H12N2O3S/c1-17-10-5-2-4-9(8-10)13(16)18-15-12(14)11-6-3-7-19-11/h2-8H,1H3,(H2,14,15)
InChIKeyFDVAXNPWSCQBJP-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.23
Rot. Bonds4

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate (PubChem CID 19296282) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
PubChem CID19296282
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O/N=C(\N)c2cccs2)c1
InChIInChI=1S/C13H12N2O3S/c1-17-10-5-2-4-9(8-10)13(16)18-15-12(14)11-6-3-7-19-11/h2-8H,1H3,(H2,14,15)
InChIKeyFDVAXNPWSCQBJP-UHFFFAOYSA-N
XLogP2.23
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
CID 19324279
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
CID 2819013
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 19324251
(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 98449846
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate (CID 19296282) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate is COc1cccc(C(=O)O/N=C(\N)c2cccs2)c1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate?
The InChIKey is FDVAXNPWSCQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-17-10-5-2-4-9(8-10)13(16)18-15-12(14)11-6-3-7-19-11/h2-8H,1H3,(H2,14,15).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate has a molecular weight of 276.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate is sourced from PubChem (CID 19296282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).