2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C25H20F3N3O4S2 — CID 59239757

About 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 59239757) has the molecular formula C25H20F3N3O4S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
• PubChem CID: 59239757
• Molecular Formula: C25H20F3N3O4S2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H20F3N3O4S2/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24/h1-6,12-15H,7-11H2
• InChIKey: YOBMVSLBJWBSIQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 59239757) is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?

The InChIKey is YOBMVSLBJWBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S2/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24/h1-6,12-15H,7-11H2.

What are the key properties of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 547.58 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 59239757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).