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

C22H13F2N3O2S2 — CID 59811979

IUPAC5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccc(F)cc3F)cnc21
InChIInChI=1S/C22H13F2N3O2S2/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H
InChIKeyLDEKHXAEAZVUEU-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.34
Rot. Bonds4

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

5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 59811979) has the molecular formula C22H13F2N3O2S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID59811979
Molecular FormulaC22H13F2N3O2S2
Molecular Weight453.50 g/mol
Exact Mass453.04
IUPAC Name5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccc(F)cc3F)cnc21
InChIInChI=1S/C22H13F2N3O2S2/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H
InChIKeyLDEKHXAEAZVUEU-UHFFFAOYSA-N
XLogP5.34
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 59811979) is 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccc(F)cc3F)cnc21.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is LDEKHXAEAZVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O2S2/c23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 453.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 59811979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).