ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C19H30N2O2S — CID 145044070

IUPACethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCC.CCOC(=O)c1nc2sc3c(n2c1C)CC(C)(C)CC3(C)C
InChIInChI=1S/C17H24N2O2S.C2H6/c1-7-21-14(20)12-10(2)19-11-8-16(3,4)9-17(5,6)13(11)22-15(19)18-12;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyOHGMMEVXJWFZPK-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.16
Rot. Bonds2

About ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate

ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 145044070) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID145044070
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Nameethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCC.CCOC(=O)c1nc2sc3c(n2c1C)CC(C)(C)CC3(C)C
InChIInChI=1S/C17H24N2O2S.C2H6/c1-7-21-14(20)12-10(2)19-11-8-16(3,4)9-17(5,6)13(11)22-15(19)18-12;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyOHGMMEVXJWFZPK-UHFFFAOYSA-N
XLogP5.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 145044070) is ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is CC.CCOC(=O)c1nc2sc3c(n2c1C)CC(C)(C)CC3(C)C.
What is the InChIKey of ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is OHGMMEVXJWFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2H6/c1-7-21-14(20)12-10(2)19-11-8-16(3,4)9-17(5,6)13(11)22-15(19)18-12;1-2/h7-9H2,1-6H3;1-2H3.
What are the key properties of ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 350.53 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1,5,5,7,7-pentamethyl-6,8-dihydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 145044070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).