ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate

C18H28N2O2S — CID 46863274

IUPACethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)s/c(=N\C2CCCCCC2)n1C1CC1
InChIInChI=1S/C18H28N2O2S/c1-3-22-17(21)12-16-13(2)23-18(20(16)15-10-11-15)19-14-8-6-4-5-7-9-14/h14-15H,3-12H2,1-2H3/b19-18-
InChIKeyCTZOVVFLJGCBTC-HNENSFHCSA-N
MW336.50 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate

ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 46863274) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate
PubChem CID46863274
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Nameethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)s/c(=N\C2CCCCCC2)n1C1CC1
InChIInChI=1S/C18H28N2O2S/c1-3-22-17(21)12-16-13(2)23-18(20(16)15-10-11-15)19-14-8-6-4-5-7-9-14/h14-15H,3-12H2,1-2H3/b19-18-
InChIKeyCTZOVVFLJGCBTC-HNENSFHCSA-N
XLogP3.92
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
CID 8629051
2-cycloheptylimino-3-cyclopropyl-1,3-thiazole-4-carboxylic acid
CID 46863389
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629147
ethyl 2-[4-cyclohexyl-5-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629266
ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629150
ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629082
ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387498
ethyl 2-cyclohexylimino-3-hydroxy-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxylate
CID 146026432
ethyl 2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387504
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
ethyl 4-cyclohexyloxy-2-(methylamino)butanoate
CID 55142810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate (CID 46863274) is ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate is CCOC(=O)Cc1c(C)s/c(=N\C2CCCCCC2)n1C1CC1.
What is the InChIKey of ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is CTZOVVFLJGCBTC-HNENSFHCSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-3-22-17(21)12-16-13(2)23-18(20(16)15-10-11-15)19-14-8-6-4-5-7-9-14/h14-15H,3-12H2,1-2H3/b19-18-.
What are the key properties of ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate?
ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 336.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cycloheptylimino-3-cyclopropyl-5-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 46863274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).