(4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol

C28H20N4O3S3 — CID 175730815

About (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol

(4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol (PubChem CID 175730815) has the molecular formula C28H20N4O3S3 and a molecular weight of 556.69 g/mol. Its IUPAC name is (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol.

Molecular Properties

• Compound Name: (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol
• PubChem CID: 175730815
• Molecular Formula: C28H20N4O3S3
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.07
• IUPAC Name: (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2nc(-c3cccc([C@]4(O)CCc5scnc54)c3)cs2)c2cccnc21
• InChI: InChI=1S/C28H20N4O3S3/c33-28(12-11-24-25(28)30-17-37-24)19-7-4-6-18(14-19)23-16-36-27(31-23)22-15-32(26-21(22)10-5-13-29-26)38(34,35)20-8-2-1-3-9-20/h1-10,13-17,33H,11-12H2/t28-/m1/s1
• InChIKey: KUDCUTYRCUJOHZ-MUUNZHRXSA-N
• XLogP: 5.70
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol?

The IUPAC name of (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol (CID 175730815) is (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol.

What is the SMILES notation for (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol?

The canonical SMILES for (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol is O=S(=O)(c1ccccc1)n1cc(-c2nc(-c3cccc([C@]4(O)CCc5scnc54)c3)cs2)c2cccnc21.

What is the InChIKey of (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol?

The InChIKey is KUDCUTYRCUJOHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H20N4O3S3/c33-28(12-11-24-25(28)30-17-37-24)19-7-4-6-18(14-19)23-16-36-27(31-23)22-15-32(26-21(22)10-5-13-29-26)38(34,35)20-8-2-1-3-9-20/h1-10,13-17,33H,11-12H2/t28-/m1/s1.

What are the key properties of (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol?

(4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol has a molecular weight of 556.69 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol is sourced from PubChem (CID 175730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).