ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H23N3O2S — CID 9420227

IUPACethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C
InChIInChI=1S/C18H23N3O2S/c1-4-23-17(22)15-10(2)16(19-11(15)3)14-9-24-18-20-12-7-5-6-8-13(12)21(14)18/h9,12-13,19H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyLHGPUWQAMMMQDB-STQMWFEESA-N
MW345.47 g/mol
LogP3.84
Rot. Bonds3

About ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9420227) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9420227
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C
InChIInChI=1S/C18H23N3O2S/c1-4-23-17(22)15-10(2)16(19-11(15)3)14-9-24-18-20-12-7-5-6-8-13(12)21(14)18/h9,12-13,19H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyLHGPUWQAMMMQDB-STQMWFEESA-N
XLogP3.84
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

1-[5-[(4aS,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 9420632
(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420194
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
4-O-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576129
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 5-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16516630
ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 7799796
ethyl 5-[2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2126013
2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572679
diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 51925888

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9420227) is ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)c1C.
What is the InChIKey of ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LHGPUWQAMMMQDB-STQMWFEESA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-4-23-17(22)15-10(2)16(19-11(15)3)14-9-24-18-20-12-7-5-6-8-13(12)21(14)18/h9,12-13,19H,4-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9420227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).