1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C25H21FN2O2S — CID 53318124

IUPAC1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C25H21FN2O2S/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-12-17(7-9-23(22)31-24)10-16-4-2-1-3-5-16/h1-9,11-12,19H,10,13-15H2,(H,29,30)
InChIKeyPVVUFYZWSRTSJA-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.21
Rot. Bonds6

About 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53318124) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53318124
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C25H21FN2O2S/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-12-17(7-9-23(22)31-24)10-16-4-2-1-3-5-16/h1-9,11-12,19H,10,13-15H2,(H,29,30)
InChIKeyPVVUFYZWSRTSJA-UHFFFAOYSA-N
XLogP5.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 53318124) is 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PVVUFYZWSRTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-12-17(7-9-23(22)31-24)10-16-4-2-1-3-5-16/h1-9,11-12,19H,10,13-15H2,(H,29,30).
What are the key properties of 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).