ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate

C11H13N3O3S — CID 82219959

IUPACethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
SMILESCCOC(=O)c1nc2sc(C3CC3)nn2c1CO
InChIInChI=1S/C11H13N3O3S/c1-2-17-10(16)8-7(5-15)14-11(12-8)18-9(13-14)6-3-4-6/h6,15H,2-5H2,1H3
InChIKeyKMEDZIMWIRJOGL-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.34
Rot. Bonds4

About ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate

ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate (PubChem CID 82219959) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
PubChem CID82219959
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
SMILESCCOC(=O)c1nc2sc(C3CC3)nn2c1CO
InChIInChI=1S/C11H13N3O3S/c1-2-17-10(16)8-7(5-15)14-11(12-8)18-9(13-14)6-3-4-6/h6,15H,2-5H2,1H3
InChIKeyKMEDZIMWIRJOGL-UHFFFAOYSA-N
XLogP1.34
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The IUPAC name of ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate (CID 82219959) is ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The canonical SMILES for ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate is CCOC(=O)c1nc2sc(C3CC3)nn2c1CO.
What is the InChIKey of ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The InChIKey is KMEDZIMWIRJOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-17-10(16)8-7(5-15)14-11(12-8)18-9(13-14)6-3-4-6/h6,15H,2-5H2,1H3.
What are the key properties of ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-5-(hydroxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate is sourced from PubChem (CID 82219959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).