ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C18H22N2O2S — CID 118971291

IUPACethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESC#Cc1c(C(=O)OCC)nc2sc3c(n12)CC(C)(C)CC3(C)C
InChIInChI=1S/C18H22N2O2S/c1-7-11-13(15(21)22-8-2)19-16-20(11)12-9-17(3,4)10-18(5,6)14(12)23-16/h1H,8-10H2,2-6H3
InChIKeyDUHQOELSPNUGFW-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.80
Rot. Bonds2

About ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 118971291) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID118971291
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nameethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESC#Cc1c(C(=O)OCC)nc2sc3c(n12)CC(C)(C)CC3(C)C
InChIInChI=1S/C18H22N2O2S/c1-7-11-13(15(21)22-8-2)19-16-20(11)12-9-17(3,4)10-18(5,6)14(12)23-16/h1H,8-10H2,2-6H3
InChIKeyDUHQOELSPNUGFW-UHFFFAOYSA-N
XLogP3.80
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 118971291) is ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is C#Cc1c(C(=O)OCC)nc2sc3c(n12)CC(C)(C)CC3(C)C.
What is the InChIKey of ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is DUHQOELSPNUGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-7-11-13(15(21)22-8-2)19-16-20(11)12-9-17(3,4)10-18(5,6)14(12)23-16/h1H,8-10H2,2-6H3.
What are the key properties of ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethynyl-5,5,7,7-tetramethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 118971291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).