ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

C13H17NO4S — CID 123371243

IUPACethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C=O)CCC(O)(c2nccs2)CC1
InChIInChI=1S/C13H17NO4S/c1-2-18-11(16)12(9-15)3-5-13(17,6-4-12)10-14-7-8-19-10/h7-9,17H,2-6H2,1H3
InChIKeyJDDSIKBAGPMQHE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds4

About ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate

ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 123371243) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID123371243
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C=O)CCC(O)(c2nccs2)CC1
InChIInChI=1S/C13H17NO4S/c1-2-18-11(16)12(9-15)3-5-13(17,6-4-12)10-14-7-8-19-10/h7-9,17H,2-6H2,1H3
InChIKeyJDDSIKBAGPMQHE-UHFFFAOYSA-N
XLogP1.65
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexan-1-one
CID 59017437
2-(1-ethoxycycloheptyl)-1,3-thiazole
CID 116782694
trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
CID 67430749
methyl (1R,2R,4S)-4-hydroxy-2-methyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 67431211
(4R)-1-tert-butyl-4-hydroxy-4-(1,3-thiazol-2-yl)azepan-1-ium-1-carboxylic acid
CID 67258770
4-tert-butyl-1-(1,3-thiazol-2-yl)cyclohexan-1-ol
CID 59743902
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
1-methyl-3-(1,3-thiazol-2-yl)azetidin-3-ol
CID 67481659
methyl 1-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 125113185
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
ethyl 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetate
CID 79421858
ethyl 1-(ethylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
CID 79653635

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate (CID 123371243) is ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(C=O)CCC(O)(c2nccs2)CC1.
What is the InChIKey of ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is JDDSIKBAGPMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-18-11(16)12(9-15)3-5-13(17,6-4-12)10-14-7-8-19-10/h7-9,17H,2-6H2,1H3.
What are the key properties of ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate?
ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formyl-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123371243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).