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

C20H17BrN4O2S2 — CID 59239728

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21
InChIInChI=1S/C20H17BrN4O2S2/c21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h1-3,5-6,9-12,17,22H,4,7-8H2
InChIKeyNGAJSHYQHYRMBQ-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.58
Rot. Bonds4

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

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole (PubChem CID 59239728) has the molecular formula C20H17BrN4O2S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole
PubChem CID59239728
Molecular FormulaC20H17BrN4O2S2
Molecular Weight489.42 g/mol
Exact Mass488.00
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21
InChIInChI=1S/C20H17BrN4O2S2/c21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h1-3,5-6,9-12,17,22H,4,7-8H2
InChIKeyNGAJSHYQHYRMBQ-UHFFFAOYSA-N
XLogP4.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-bromo-benzenesulfonyl)-1-pyrrolidin-3-yl-1Hpyrrolo[2,3-b]pyridine
CID 44435610
3-(4-bromo-benzenesulfonyl)-1-pyrrolidin-3-yl-1Hpyrrolo[2,3-b]pyridine
CID 44435612
4-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 155805042
2-fluoro-4-[(2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145993643
4-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 171355311
4-{5-Bromo-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,3-thiazol-2-amine
CID 57421977
5-bromo-N-{2-[2-(4-fluorophenyl)-3H-imidazo[4,5-b]pyridin-3-yl]ethyl}thiophene-2-sulfonamide
CID 46286400
N-(1,1-dihydroxythian-4-yl)-4-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazole-5-sulfonamide
CID 25119569
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 59104185
2-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239673
2-[1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239703
1H-Pyrrolo[2,3-b]pyridine, 5-bromo-1-(phenylsulfonyl)-3-[4-(trifluoromethyl)-2-thiazolyl]-
CID 59239709

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole (CID 59239728) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCCN3)n2)c2cc(Br)cnc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole?
The InChIKey is NGAJSHYQHYRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S2/c21-13-9-15-16(18-12-28-20(24-18)17-7-4-8-22-17)11-25(19(15)23-10-13)29(26,27)14-5-2-1-3-6-14/h1-3,5-6,9-12,17,22H,4,7-8H2.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole has a molecular weight of 489.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole is sourced from PubChem (CID 59239728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).