1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H20FN3O2S — CID 57398870

IUPAC1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C24H20FN3O2S/c25-20-10-16(12-28-13-17(14-28)24(29)30)4-6-19(20)23-27-21-11-15(5-7-22(21)31-23)9-18-3-1-2-8-26-18/h1-8,10-11,17H,9,12-14H2,(H,29,30)
InChIKeyLUKHRLXUFGNPKH-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.60
Rot. Bonds6

About 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 57398870) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID57398870
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C24H20FN3O2S/c25-20-10-16(12-28-13-17(14-28)24(29)30)4-6-19(20)23-27-21-11-15(5-7-22(21)31-23)9-18-3-1-2-8-26-18/h1-8,10-11,17H,9,12-14H2,(H,29,30)
InChIKeyLUKHRLXUFGNPKH-UHFFFAOYSA-N
XLogP4.60
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 57398870) is 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LUKHRLXUFGNPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-20-10-16(12-28-13-17(14-28)24(29)30)4-6-19(20)23-27-21-11-15(5-7-22(21)31-23)9-18-3-1-2-8-26-18/h1-8,10-11,17H,9,12-14H2,(H,29,30).
What are the key properties of 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57398870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).