1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C26H22FN3O2S — CID 44599683

IUPAC1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccn6)CC5)cc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FN3O2S/c27-20-11-16(13-30-14-17(15-30)25(31)32)4-6-19(20)24-29-21-7-5-18(12-22(21)33-24)26(8-9-26)23-3-1-2-10-28-23/h1-7,10-12,17H,8-9,13-15H2,(H,31,32)
InChIKeyYAEJSOIIAJFYAA-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.09
Rot. Bonds6

About 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44599683) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44599683
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccn6)CC5)cc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FN3O2S/c27-20-11-16(13-30-14-17(15-30)25(31)32)4-6-19(20)24-29-21-7-5-18(12-22(21)33-24)26(8-9-26)23-3-1-2-10-28-23/h1-7,10-12,17H,8-9,13-15H2,(H,31,32)
InChIKeyYAEJSOIIAJFYAA-UHFFFAOYSA-N
XLogP5.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.09
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-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44599683) is 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccn6)CC5)cc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YAEJSOIIAJFYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-20-11-16(13-30-14-17(15-30)25(31)32)4-6-19(20)24-29-21-7-5-18(12-22(21)33-24)26(8-9-26)23-3-1-2-10-28-23/h1-7,10-12,17H,8-9,13-15H2,(H,31,32).
What are the key properties of 1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 5.09, 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-[6-(1-pyridin-2-ylcyclopropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44599683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).