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

C22H14FN3O2S2 — CID 59812130

IUPAC2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(-c3ccccc3F)cnc21
InChIInChI=1S/C22H14FN3O2S2/c23-20-9-5-4-8-17(20)15-12-18-19(22-24-10-11-29-22)14-26(21(18)25-13-15)30(27,28)16-6-2-1-3-7-16/h1-14H
InChIKeyBJGXQDWTLDXLIZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.20
Rot. Bonds4

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

2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 59812130) has the molecular formula C22H14FN3O2S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID59812130
Molecular FormulaC22H14FN3O2S2
Molecular Weight435.51 g/mol
Exact Mass435.05
IUPAC Name2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(-c3ccccc3F)cnc21
InChIInChI=1S/C22H14FN3O2S2/c23-20-9-5-4-8-17(20)15-12-18-19(22-24-10-11-29-22)14-26(21(18)25-13-15)30(27,28)16-6-2-1-3-7-16/h1-14H
InChIKeyBJGXQDWTLDXLIZ-UHFFFAOYSA-N
XLogP5.20
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.20
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-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 59812130) is 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(-c3ccccc3F)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is BJGXQDWTLDXLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3O2S2/c23-20-9-5-4-8-17(20)15-12-18-19(22-24-10-11-29-22)14-26(21(18)25-13-15)30(27,28)16-6-2-1-3-7-16/h1-14H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 435.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 59812130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).