[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate

C13H12N2O3S — CID 1481893

IUPAC[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(C)c2nccs2)cc1
InChIInChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3
InChIKeyLZDAJNLKAUTBLD-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.73
Rot. Bonds4

About [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate

[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate (PubChem CID 1481893) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate
PubChem CID1481893
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(C)c2nccs2)cc1
InChIInChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3
InChIKeyLZDAJNLKAUTBLD-UHFFFAOYSA-N
XLogP2.73
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate?
The IUPAC name of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate (CID 1481893) is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate.
What is the SMILES notation for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate?
The canonical SMILES for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C(C)c2nccs2)cc1.
What is the InChIKey of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate?
The InChIKey is LZDAJNLKAUTBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3.
What are the key properties of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate?
[1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate has a molecular weight of 276.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-methoxybenzoate is sourced from PubChem (CID 1481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).