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

C17H24N2O2S — CID 118970975

IUPACethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(n2c1C)CCC(C(C)(C)C)C3
InChIInChI=1S/C17H24N2O2S/c1-6-21-15(20)14-10(2)19-12-8-7-11(17(3,4)5)9-13(12)22-16(19)18-14/h11H,6-9H2,1-5H3
InChIKeyNCSDDMWXNITGCX-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.03
Rot. Bonds2

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

ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 118970975) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID118970975
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2sc3c(n2c1C)CCC(C(C)(C)C)C3
InChIInChI=1S/C17H24N2O2S/c1-6-21-15(20)14-10(2)19-12-8-7-11(17(3,4)5)9-13(12)22-16(19)18-14/h11H,6-9H2,1-5H3
InChIKeyNCSDDMWXNITGCX-UHFFFAOYSA-N
XLogP4.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 118970975) is ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is CCOC(=O)c1nc2sc3c(n2c1C)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is NCSDDMWXNITGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-6-21-15(20)14-10(2)19-12-8-7-11(17(3,4)5)9-13(12)22-16(19)18-14/h11H,6-9H2,1-5H3.
What are the key properties of ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 118970975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).