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

C16H10BrN3O2S2 — CID 59239726

IUPAC2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21
InChIInChI=1S/C16H10BrN3O2S2/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12/h1-10H
InChIKeySRURLQBRIOTSCA-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.16
Rot. Bonds3

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

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 59239726) has the molecular formula C16H10BrN3O2S2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID59239726
Molecular FormulaC16H10BrN3O2S2
Molecular Weight420.31 g/mol
Exact Mass418.94
IUPAC Name2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21
InChIInChI=1S/C16H10BrN3O2S2/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12/h1-10H
InChIKeySRURLQBRIOTSCA-UHFFFAOYSA-N
XLogP4.16
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 59239726) is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is SRURLQBRIOTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S2/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 420.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 59239726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).