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

C12H16N2O2S — CID 3830711

IUPAC[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
SMILESCC(=NOC(=O)C1CCCCC1)c1nccs1
InChIInChI=1S/C12H16N2O2S/c1-9(11-13-7-8-17-11)14-16-12(15)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
InChIKeyRRXZTDHBRAEGPA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.99
Rot. Bonds3

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

[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate (PubChem CID 3830711) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
PubChem CID3830711
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
SMILESCC(=NOC(=O)C1CCCCC1)c1nccs1
InChIInChI=1S/C12H16N2O2S/c1-9(11-13-7-8-17-11)14-16-12(15)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
InChIKeyRRXZTDHBRAEGPA-UHFFFAOYSA-N
XLogP2.99
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] cyclohexanecarboxylate?
The IUPAC name of [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate (CID 3830711) is [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate.
What is the SMILES notation for [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate?
The canonical SMILES for [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate is CC(=NOC(=O)C1CCCCC1)c1nccs1.
What is the InChIKey of [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate?
The InChIKey is RRXZTDHBRAEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(11-13-7-8-17-11)14-16-12(15)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3.
What are the key properties of [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate?
[1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate is sourced from PubChem (CID 3830711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).