2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C20H14FN3O3S — CID 166039256

IUPAC2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESO=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)c(F)c2)N1
InChIInChI=1S/C20H14FN3O3S/c21-13-7-10(14-4-6-18(25)22-14)1-3-12(13)15-9-24-16-5-2-11(19(26)27)8-17(16)28-20(24)23-15/h1-3,5,7-9,14H,4,6H2,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyNGMOWQUZEQVHEM-CQSZACIVSA-N
MW395.42 g/mol
LogP4.00
Rot. Bonds3

About 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 166039256) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID166039256
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESO=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)c(F)c2)N1
InChIInChI=1S/C20H14FN3O3S/c21-13-7-10(14-4-6-18(25)22-14)1-3-12(13)15-9-24-16-5-2-11(19(26)27)8-17(16)28-20(24)23-15/h1-3,5,7-9,14H,4,6H2,(H,22,25)(H,26,27)/t14-/m1/s1
InChIKeyNGMOWQUZEQVHEM-CQSZACIVSA-N
XLogP4.00
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 166039256) is 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is O=C1CC[C@H](c2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)c(F)c2)N1.
What is the InChIKey of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is NGMOWQUZEQVHEM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c21-13-7-10(14-4-6-18(25)22-14)1-3-12(13)15-9-24-16-5-2-11(19(26)27)8-17(16)28-20(24)23-15/h1-3,5,7-9,14H,4,6H2,(H,22,25)(H,26,27)/t14-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166039256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).