ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C17H17N5O3S2 — CID 58031406

IUPACethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(Cc3ccc4nsnc4c3)C2=O)nc1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-15(23)14-10(2)18-16(26-14)22-7-6-21(17(22)24)9-11-4-5-12-13(8-11)20-27-19-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRCGUXNYZACEIPW-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 58031406) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID58031406
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Nameethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(Cc3ccc4nsnc4c3)C2=O)nc1C
InChIInChI=1S/C17H17N5O3S2/c1-3-25-15(23)14-10(2)18-16(26-14)22-7-6-21(17(22)24)9-11-4-5-12-13(8-11)20-27-19-12/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRCGUXNYZACEIPW-UHFFFAOYSA-N
XLogP3.08
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 58031406) is ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(Cc3ccc4nsnc4c3)C2=O)nc1C.
What is the InChIKey of ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RCGUXNYZACEIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-3-25-15(23)14-10(2)18-16(26-14)22-7-6-21(17(22)24)9-11-4-5-12-13(8-11)20-27-19-12/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58031406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).