5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

C24H17Cl2FN4O2S2 — CID 58442198

IUPAC5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2sc(CCc3cncc(F)c3)nc2Cl)c2cc(Cl)cnc21
InChIInChI=1S/C24H17Cl2FN4O2S2/c25-17-10-20-16(14-31(24(20)29-12-17)35(32,33)19-4-2-1-3-5-19)9-21-23(26)30-22(34-21)7-6-15-8-18(27)13-28-11-15/h1-5,8,10-14H,6-7,9H2
InChIKeyAFTUECQQTALIMF-UHFFFAOYSA-N
MW547.46 g/mol
LogP5.95
Rot. Bonds7

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (PubChem CID 58442198) has the molecular formula C24H17Cl2FN4O2S2 and a molecular weight of 547.46 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
PubChem CID58442198
Molecular FormulaC24H17Cl2FN4O2S2
Molecular Weight547.46 g/mol
Exact Mass546.02
IUPAC Name5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(Cc2sc(CCc3cncc(F)c3)nc2Cl)c2cc(Cl)cnc21
InChIInChI=1S/C24H17Cl2FN4O2S2/c25-17-10-20-16(14-31(24(20)29-12-17)35(32,33)19-4-2-1-3-5-19)9-21-23(26)30-22(34-21)7-6-15-8-18(27)13-28-11-15/h1-5,8,10-14H,6-7,9H2
InChIKeyAFTUECQQTALIMF-UHFFFAOYSA-N
XLogP5.95
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 55.95
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-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (CID 58442198) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(Cc2sc(CCc3cncc(F)c3)nc2Cl)c2cc(Cl)cnc21.
What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
The InChIKey is AFTUECQQTALIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O2S2/c25-17-10-20-16(14-31(24(20)29-12-17)35(32,33)19-4-2-1-3-5-19)9-21-23(26)30-22(34-21)7-6-15-8-18(27)13-28-11-15/h1-5,8,10-14H,6-7,9H2.
What are the key properties of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?
5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole has a molecular weight of 547.46 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 58442198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).