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

C27H21FN2O2S — CID 67111565

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

1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67111565) has the molecular formula C27H21FN2O2S and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67111565
• Molecular Formula: C27H21FN2O2S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.13
• IUPAC Name: 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)C=C5)cc4s3)c(F)c2)C1
• InChI: InChI=1S/C27H21FN2O2S/c28-22-12-17(14-30-15-18(16-30)26(31)32)6-8-21(22)25-29-23-9-7-20(13-24(23)33-25)27(10-11-27)19-4-2-1-3-5-19/h1-13,18H,14-16H2,(H,31,32)
• InChIKey: NKOWYWPCKFEDHN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 67111565) is 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)C=C5)cc4s3)c(F)c2)C1.

What is the InChIKey of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is NKOWYWPCKFEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S/c28-22-12-17(14-30-15-18(16-30)26(31)32)6-8-21(22)25-29-23-9-7-20(13-24(23)33-25)27(10-11-27)19-4-2-1-3-5-19/h1-13,18H,14-16H2,(H,31,32).

What are the key properties of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 5.47, 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-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67111565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).