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

C25H21N5O4S2 — CID 59588578

IUPACethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(C)=O)sc4c3)cccn12
InChIInChI=1S/C25H21N5O4S2/c1-3-34-24(33)21-20(16-8-10-35-13-16)29-22-17(5-4-9-30(21)22)23(32)26-12-15-6-7-18-19(11-15)36-25(28-18)27-14(2)31/h4-11,13H,3,12H2,1-2H3,(H,26,32)(H,27,28,31)
InChIKeyNXHXRQJZLIXPQA-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.74
Rot. Bonds7

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

ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 59588578) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID59588578
Molecular FormulaC25H21N5O4S2
Molecular Weight519.61 g/mol
Exact Mass519.10
IUPAC Nameethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc4nc(NC(C)=O)sc4c3)cccn12
InChIInChI=1S/C25H21N5O4S2/c1-3-34-24(33)21-20(16-8-10-35-13-16)29-22-17(5-4-9-30(21)22)23(32)26-12-15-6-7-18-19(11-15)36-25(28-18)27-14(2)31/h4-11,13H,3,12H2,1-2H3,(H,26,32)(H,27,28,31)
InChIKeyNXHXRQJZLIXPQA-UHFFFAOYSA-N
XLogP4.74
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (CID 59588578) is ethyl 8-[(2-acetamido-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-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-[(2-acetamido-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(NC(C)=O)sc4c3)cccn12.
What is the InChIKey of ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is NXHXRQJZLIXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c1-3-34-24(33)21-20(16-8-10-35-13-16)29-22-17(5-4-9-30(21)22)23(32)26-12-15-6-7-18-19(11-15)36-25(28-18)27-14(2)31/h4-11,13H,3,12H2,1-2H3,(H,26,32)(H,27,28,31).
What are the key properties of ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-acetamido-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59588578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).