ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

C19H14BrN3O4S2 — CID 59128708

IUPACethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C19H14BrN3O4S2/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeySYXUWNNZZWFIPS-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.34
Rot. Bonds5

About ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59128708) has the molecular formula C19H14BrN3O4S2 and a molecular weight of 492.38 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59128708
Molecular FormulaC19H14BrN3O4S2
Molecular Weight492.38 g/mol
Exact Mass490.96
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C19H14BrN3O4S2/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeySYXUWNNZZWFIPS-UHFFFAOYSA-N
XLogP4.34
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59128708) is ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is SYXUWNNZZWFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4S2/c1-2-27-19(24)18-22-16(11-28-18)15-10-23(17-14(15)8-12(20)9-21-17)29(25,26)13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59128708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).