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

C26H23FN2O2S — CID 53322738

IUPAC1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)cc1
InChIInChI=1S/C26H23FN2O2S/c1-16-2-4-17(5-3-16)10-18-7-9-24-23(12-18)28-25(32-24)21-8-6-19(11-22(21)27)13-29-14-20(15-29)26(30)31/h2-9,11-12,20H,10,13-15H2,1H3,(H,30,31)
InChIKeyDVOGTSKLZICFMB-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.52
Rot. Bonds6

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

1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53322738) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53322738
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)cc1
InChIInChI=1S/C26H23FN2O2S/c1-16-2-4-17(5-3-16)10-18-7-9-24-23(12-18)28-25(32-24)21-8-6-19(11-22(21)27)13-29-14-20(15-29)26(30)31/h2-9,11-12,20H,10,13-15H2,1H3,(H,30,31)
InChIKeyDVOGTSKLZICFMB-UHFFFAOYSA-N
XLogP5.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 53322738) is 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(Cc2ccc3sc(-c4ccc(CN5CC(C(=O)O)C5)cc4F)nc3c2)cc1.
What is the InChIKey of 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DVOGTSKLZICFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-16-2-4-17(5-3-16)10-18-7-9-24-23(12-18)28-25(32-24)21-8-6-19(11-22(21)27)13-29-14-20(15-29)26(30)31/h2-9,11-12,20H,10,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53322738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).