[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate

C13H12N2O2S — CID 19324371

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C13H12N2O2S/c1-9-5-2-3-6-10(9)13(16)17-15-12(14)11-7-4-8-18-11/h2-8H,1H3,(H2,14,15)
InChIKeyOCCDLXMNLMCBTE-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.53
Rot. Bonds3

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

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate (PubChem CID 19324371) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
PubChem CID19324371
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C13H12N2O2S/c1-9-5-2-3-6-10(9)13(16)17-15-12(14)11-7-4-8-18-11/h2-8H,1H3,(H2,14,15)
InChIKeyOCCDLXMNLMCBTE-UHFFFAOYSA-N
XLogP2.53
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.53
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(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
CID 2819013
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
nitroso 2-methylbenzoate
CID 175187431
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-methylbenzoate
CID 18074659
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
[(Z)-(1-amino-2-phenylethylidene)amino] 2-methylbenzoate
CID 133221307
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
CID 19324279

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate (CID 19324371) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate is Cc1ccccc1C(=O)O/N=C(\N)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate?
The InChIKey is OCCDLXMNLMCBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-5-2-3-6-10(9)13(16)17-15-12(14)11-7-4-8-18-11/h2-8H,1H3,(H2,14,15).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate has a molecular weight of 260.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate is sourced from PubChem (CID 19324371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).