6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole

C17H16ClN5O2S2 — CID 52946846

IUPAC6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCN1CCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C17H16ClN5O2S2/c1-21-6-4-11(9-21)23-10-13(12-3-2-5-19-15(12)23)27(24,25)16-14(18)20-17-22(16)7-8-26-17/h2-3,5,7-8,10-11H,4,6,9H2,1H3
InChIKeySSOCEQXHMADQGS-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.11
Rot. Bonds3

About 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole

6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (PubChem CID 52946846) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
PubChem CID52946846
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC Name6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole
SMILESCN1CCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1
InChIInChI=1S/C17H16ClN5O2S2/c1-21-6-4-11(9-21)23-10-13(12-3-2-5-19-15(12)23)27(24,25)16-14(18)20-17-22(16)7-8-26-17/h2-3,5,7-8,10-11H,4,6,9H2,1H3
InChIKeySSOCEQXHMADQGS-UHFFFAOYSA-N
XLogP3.11
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole (CID 52946846) is 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is CN1CCC(n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1.
What is the InChIKey of 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
The InChIKey is SSOCEQXHMADQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/c1-21-6-4-11(9-21)23-10-13(12-3-2-5-19-15(12)23)27(24,25)16-14(18)20-17-22(16)7-8-26-17/h2-3,5,7-8,10-11H,4,6,9H2,1H3.
What are the key properties of 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole?
6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole has a molecular weight of 421.94 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 52946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).