methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate

C16H22N2O2S — CID 80655195

IUPACmethyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate
SMILESCCC1CCc2nc3scc(CCCC(=O)OC)n3c2C1
InChIInChI=1S/C16H22N2O2S/c1-3-11-7-8-13-14(9-11)18-12(10-21-16(18)17-13)5-4-6-15(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyXJKADBUNZIEUEO-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.41
Rot. Bonds5

About methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate

methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate (PubChem CID 80655195) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate
PubChem CID80655195
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namemethyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate
SMILESCCC1CCc2nc3scc(CCCC(=O)OC)n3c2C1
InChIInChI=1S/C16H22N2O2S/c1-3-11-7-8-13-14(9-11)18-12(10-21-16(18)17-13)5-4-6-15(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyXJKADBUNZIEUEO-UHFFFAOYSA-N
XLogP3.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate?
The IUPAC name of methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate (CID 80655195) is methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate is CCC1CCc2nc3scc(CCCC(=O)OC)n3c2C1.
What is the InChIKey of methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate?
The InChIKey is XJKADBUNZIEUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-11-7-8-13-14(9-11)18-12(10-21-16(18)17-13)5-4-6-15(19)20-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate?
methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate has a molecular weight of 306.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-ethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl)butanoate is sourced from PubChem (CID 80655195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).