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

C21H19BrN4O2S2 — CID 59239742

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C21H19BrN4O2S2/c1-25-9-5-8-19(25)21-24-18(13-29-21)17-12-26(20-16(17)10-14(22)11-23-20)30(27,28)15-6-3-2-4-7-15/h2-4,6-7,10-13,19H,5,8-9H2,1H3
InChIKeyKVLWEBMTSMACKS-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.93
Rot. Bonds4

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

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole (PubChem CID 59239742) has the molecular formula C21H19BrN4O2S2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
PubChem CID59239742
Molecular FormulaC21H19BrN4O2S2
Molecular Weight503.45 g/mol
Exact Mass502.01
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
SMILESCN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C21H19BrN4O2S2/c1-25-9-5-8-19(25)21-24-18(13-29-21)17-12-26(20-16(17)10-14(22)11-23-20)30(27,28)15-6-3-2-4-7-15/h2-4,6-7,10-13,19H,5,8-9H2,1H3
InChIKeyKVLWEBMTSMACKS-UHFFFAOYSA-N
XLogP4.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole (CID 59239742) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole is CN1CCCC1c1nc(-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-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
The InChIKey is KVLWEBMTSMACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S2/c1-25-9-5-8-19(25)21-24-18(13-29-21)17-12-26(20-16(17)10-14(22)11-23-20)30(27,28)15-6-3-2-4-7-15/h2-4,6-7,10-13,19H,5,8-9H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole has a molecular weight of 503.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 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-(1-methylpyrrolidin-2-yl)-1,3-thiazole is sourced from PubChem (CID 59239742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).