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

C28H19N3O3S2 — CID 59811923

IUPAC5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C28H19N3O3S2/c32-36(33,22-11-5-2-6-12-22)31-18-25(27-17-29-19-35-27)24-15-20(16-30-28(24)31)23-13-7-8-14-26(23)34-21-9-3-1-4-10-21/h1-19H
InChIKeyUCYYMCUFJDVPOC-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.86
Rot. Bonds6

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

5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (PubChem CID 59811923) has the molecular formula C28H19N3O3S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
PubChem CID59811923
Molecular FormulaC28H19N3O3S2
Molecular Weight509.61 g/mol
Exact Mass509.09
IUPAC Name5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3Oc3ccccc3)cnc21
InChIInChI=1S/C28H19N3O3S2/c32-36(33,22-11-5-2-6-12-22)31-18-25(27-17-29-19-35-27)24-15-20(16-30-28(24)31)23-13-7-8-14-26(23)34-21-9-3-1-4-10-21/h1-19H
InChIKeyUCYYMCUFJDVPOC-UHFFFAOYSA-N
XLogP6.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole (CID 59811923) is 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
The InChIKey is UCYYMCUFJDVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3S2/c32-36(33,22-11-5-2-6-12-22)31-18-25(27-17-29-19-35-27)24-15-20(16-30-28(24)31)23-13-7-8-14-26(23)34-21-9-3-1-4-10-21/h1-19H.
What are the key properties of 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole?
5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole has a molecular weight of 509.61 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole is sourced from PubChem (CID 59811923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).