ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate

C13H10BrN3O2S — CID 59128659

IUPACethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1
InChIInChI=1S/C13H10BrN3O2S/c1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyIGEJQGCNEMQNAL-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.63
Rot. Bonds3

About ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate

ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (PubChem CID 59128659) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
PubChem CID59128659
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Nameethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1
InChIInChI=1S/C13H10BrN3O2S/c1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyIGEJQGCNEMQNAL-UHFFFAOYSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate (CID 59128659) is ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1.
What is the InChIKey of ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is IGEJQGCNEMQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c1-2-19-13(18)12-17-10(6-20-12)9-5-16-11-8(9)3-7(14)4-15-11/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate?
ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 352.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59128659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).