1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid

C20H19ClN4O4S2 — CID 10195602

IUPAC1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIInChI=1S/C20H19ClN4O4S2/c21-17-18(24-10-11-30-20(24)22-17)31(28,29)25-12-13(14-4-1-2-5-15(14)25)7-9-23-8-3-6-16(23)19(26)27/h1-2,4-5,10-12,16H,3,6-9H2,(H,26,27)
InChIKeyAEVBQHGOFSAUEV-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.33
Rot. Bonds6

About 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid

1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 10195602) has the molecular formula C20H19ClN4O4S2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID10195602
Molecular FormulaC20H19ClN4O4S2
Molecular Weight478.98 g/mol
Exact Mass478.05
IUPAC Name1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIInChI=1S/C20H19ClN4O4S2/c21-17-18(24-10-11-30-20(24)22-17)31(28,29)25-12-13(14-4-1-2-5-15(14)25)7-9-23-8-3-6-16(23)19(26)27/h1-2,4-5,10-12,16H,3,6-9H2,(H,26,27)
InChIKeyAEVBQHGOFSAUEV-UHFFFAOYSA-N
XLogP3.33
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid (CID 10195602) is 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.
What is the InChIKey of 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AEVBQHGOFSAUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S2/c21-17-18(24-10-11-30-20(24)22-17)31(28,29)25-12-13(14-4-1-2-5-15(14)25)7-9-23-8-3-6-16(23)19(26)27/h1-2,4-5,10-12,16H,3,6-9H2,(H,26,27).
What are the key properties of 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid?
1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10195602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).