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

C13H10ClN3O2S — CID 155254119

IUPACethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3[nH]ccc3c2Cl)s1
InChIInChI=1S/C13H10ClN3O2S/c1-2-19-13(18)9-6-17-12(20-9)8-5-16-11-7(10(8)14)3-4-15-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyLIVQYYALVPDCRW-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.52
Rot. Bonds3

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

ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 155254119) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID155254119
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Nameethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3[nH]ccc3c2Cl)s1
InChIInChI=1S/C13H10ClN3O2S/c1-2-19-13(18)9-6-17-12(20-9)8-5-16-11-7(10(8)14)3-4-15-11/h3-6H,2H2,1H3,(H,15,16)
InChIKeyLIVQYYALVPDCRW-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate (CID 155254119) is ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(-c2cnc3[nH]ccc3c2Cl)s1.
What is the InChIKey of ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LIVQYYALVPDCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c1-2-19-13(18)9-6-17-12(20-9)8-5-16-11-7(10(8)14)3-4-15-11/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 307.76 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155254119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).