ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate

C17H27NO2S — CID 28942100

IUPACethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C17H27NO2S/c1-2-20-17(19)13-16-18-14-11-9-7-5-3-4-6-8-10-12-15(14)21-16/h2-13H2,1H3
InChIKeyIVGLNQIARIEXEV-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.47
Rot. Bonds3

About ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate

ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate (PubChem CID 28942100) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
PubChem CID28942100
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C17H27NO2S/c1-2-20-17(19)13-16-18-14-11-9-7-5-3-4-6-8-10-12-15(14)21-16/h2-13H2,1H3
InChIKeyIVGLNQIARIEXEV-UHFFFAOYSA-N
XLogP4.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate with MolForge

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Related Compounds

ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoate
CID 82117267
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
2-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 58541380
ethyl 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)acetate
CID 60669660
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 82115074
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-2-amine
CID 62646241
2-propyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 130511936
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-ethoxypropanamide
CID 119066686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate (CID 28942100) is ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate is CCOC(=O)Cc1nc2c(s1)CCCCCCCCCC2.
What is the InChIKey of ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate?
The InChIKey is IVGLNQIARIEXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-2-20-17(19)13-16-18-14-11-9-7-5-3-4-6-8-10-12-15(14)21-16/h2-13H2,1H3.
What are the key properties of ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate?
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate has a molecular weight of 309.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate is sourced from PubChem (CID 28942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).