ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

C23H19N5O3S2 — CID 59588775

IUPACethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C23H19N5O3S2/c1-2-31-22(30)19-18(14-7-9-32-12-14)27-20-15(4-3-8-28(19)20)21(29)25-11-13-5-6-16-17(10-13)33-23(24)26-16/h3-10,12H,2,11H2,1H3,(H2,24,26)(H,25,29)
InChIKeyLZNVNEZOWHPPEC-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.36
Rot. Bonds6

About ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 59588775) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID59588775
Molecular FormulaC23H19N5O3S2
Molecular Weight477.57 g/mol
Exact Mass477.09
IUPAC Nameethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C23H19N5O3S2/c1-2-31-22(30)19-18(14-7-9-32-12-14)27-20-15(4-3-8-28(19)20)21(29)25-11-13-5-6-16-17(10-13)33-23(24)26-16/h3-10,12H,2,11H2,1H3,(H2,24,26)(H,25,29)
InChIKeyLZNVNEZOWHPPEC-UHFFFAOYSA-N
XLogP4.36
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (CID 59588775) is ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is LZNVNEZOWHPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-2-31-22(30)19-18(14-7-9-32-12-14)27-20-15(4-3-8-28(19)20)21(29)25-11-13-5-6-16-17(10-13)33-23(24)26-16/h3-10,12H,2,11H2,1H3,(H2,24,26)(H,25,29).
What are the key properties of ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59588775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).