[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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Related Compounds

methyl 3-(1,3-thiazole-2-carbonyl)cyclopentane-1-carboxylate
CID 90092373
[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 142736811
methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 110486174
N'-(1,3-thiazol-2-ylmethyl)cyclohexanecarboximidamide
CID 63177246
(R)-2-methyl-N-[1-(1,3-thiazol-2-yl)ethylidene]propane-2-sulfinamide
CID 123835998
(NE,R)-2-methyl-N-[1-(1,3-thiazol-2-yl)ethylidene]propane-2-sulfinamide
CID 118406508
[(2-formylthiophen-3-yl)amino] cyclohexanecarboxylate
CID 174560433
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] cyclohexanecarboxylate
CID 19292035
3-(1,3-thiazole-2-carbonyl)cyclopentane-1-carboxylic acid
CID 70983767
trimethyl-[2-oxo-2-[(2E)-2-[1-(1,3-thiazol-2-yl)ethylidene]hydrazinyl]ethyl]azanium
CID 156598389
tert-butyl formate;piperidin-3-yl(1,3-thiazol-2-yl)methanone
CID 174721741
N-(4-cyclohexylbutyl)-1,3-thiazole-2-carboxamide
CID 142955503

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).