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

C22H16N4OS2 — CID 163303327

IUPAC(4R)-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol
SMILESO[C@@]1(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)CCc2scnc21
InChIInChI=1S/C22H16N4OS2/c27-22(7-6-18-19(22)25-12-29-18)14-4-1-3-13(9-14)17-11-28-21(26-17)16-10-24-20-15(16)5-2-8-23-20/h1-5,8-12,27H,6-7H2,(H,23,24)/t22-/m1/s1
InChIKeyGIMPJXDMYOTUIN-JOCHJYFZSA-N
MW416.53 g/mol
LogP4.99
Rot. Bonds3

About (4R)-4-[3-[2-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol (PubChem CID 163303327) has the molecular formula C22H16N4OS2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (4R)-4-[3-[2-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol
PubChem CID163303327
Molecular FormulaC22H16N4OS2
Molecular Weight416.53 g/mol
Exact Mass416.08
IUPAC Name(4R)-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol
SMILESO[C@@]1(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)CCc2scnc21
InChIInChI=1S/C22H16N4OS2/c27-22(7-6-18-19(22)25-12-29-18)14-4-1-3-13(9-14)17-11-28-21(26-17)16-10-24-20-15(16)5-2-8-23-20/h1-5,8-12,27H,6-7H2,(H,23,24)/t22-/m1/s1
InChIKeyGIMPJXDMYOTUIN-JOCHJYFZSA-N
XLogP4.99
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[2-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol (CID 163303327) is (4R)-4-[3-[2-(1H-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-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]-5,6-dihydrocyclopenta[d][1,3]thiazol-4-ol is O[C@@]1(c2cccc(-c3csc(-c4c[nH]c5ncccc45)n3)c2)CCc2scnc21.
What is the InChIKey of (4R)-4-[3-[2-(1H-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 GIMPJXDMYOTUIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16N4OS2/c27-22(7-6-18-19(22)25-12-29-18)14-4-1-3-13(9-14)17-11-28-21(26-17)16-10-24-20-15(16)5-2-8-23-20/h1-5,8-12,27H,6-7H2,(H,23,24)/t22-/m1/s1.
What are the key properties of (4R)-4-[3-[2-(1H-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-(1H-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 416.53 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[2-(1H-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 163303327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).