ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C19H26N2O4S — CID 118970995

IUPACethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(n2c1COC(C)=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C19H26N2O4S/c1-6-24-17(23)16-14(10-25-11(2)22)21-13-8-7-12(19(3,4)5)9-15(13)26-18(21)20-16/h12H,6-10H2,1-5H3
InChIKeyICHYTFJNZJMADR-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.79
Rot. Bonds4

About ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 118970995) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID118970995
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Nameethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(n2c1COC(C)=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C19H26N2O4S/c1-6-24-17(23)16-14(10-25-11(2)22)21-13-8-7-12(19(3,4)5)9-15(13)26-18(21)20-16/h12H,6-10H2,1-5H3
InChIKeyICHYTFJNZJMADR-UHFFFAOYSA-N
XLogP3.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 118970995) is ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is CCOC(=O)c1nc2sc3c(n2c1COC(C)=O)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is ICHYTFJNZJMADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-6-24-17(23)16-14(10-25-11(2)22)21-13-8-7-12(19(3,4)5)9-15(13)26-18(21)20-16/h12H,6-10H2,1-5H3.
What are the key properties of ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(acetyloxymethyl)-6-tert-butyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 118970995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).