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

C17H12BrN3O2S2 — CID 59239684

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C17H12BrN3O2S2/c1-11-20-16(10-24-11)15-9-21(17-14(15)7-12(18)8-19-17)25(22,23)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyAMEAZKWXXIJCBA-UHFFFAOYSA-N
MW434.34 g/mol
LogP4.47
Rot. Bonds3

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

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 59239684) has the molecular formula C17H12BrN3O2S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
PubChem CID59239684
Molecular FormulaC17H12BrN3O2S2
Molecular Weight434.34 g/mol
Exact Mass432.96
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C17H12BrN3O2S2/c1-11-20-16(10-24-11)15-9-21(17-14(15)7-12(18)8-19-17)25(22,23)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyAMEAZKWXXIJCBA-UHFFFAOYSA-N
XLogP4.47
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (CID 59239684) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is AMEAZKWXXIJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2S2/c1-11-20-16(10-24-11)15-9-21(17-14(15)7-12(18)8-19-17)25(22,23)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 434.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 59239684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).