2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid

C30H23FN2O5S — CID 174360317

About 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid

2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174360317) has the molecular formula C30H23FN2O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 174360317
• Molecular Formula: C30H23FN2O5S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.13
• IUPAC Name: 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
• SMILES: NC(c1ccc(Cc2c(C(=O)O)cccc2C(=O)O)cc1)c1cccc(OCc2nc3cc(F)ccc3s2)c1
• InChI: InChI=1S/C30H23FN2O5S/c31-20-11-12-26-25(15-20)33-27(39-26)16-38-21-4-1-3-19(14-21)28(32)18-9-7-17(8-10-18)13-24-22(29(34)35)5-2-6-23(24)30(36)37/h1-12,14-15,28H,13,16,32H2,(H,34,35)(H,36,37)
• InChIKey: OBGWDYUWJXAPFP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174360317) is 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid is NC(c1ccc(Cc2c(C(=O)O)cccc2C(=O)O)cc1)c1cccc(OCc2nc3cc(F)ccc3s2)c1.

What is the InChIKey of 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?

The InChIKey is OBGWDYUWJXAPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5S/c31-20-11-12-26-25(15-20)33-27(39-26)16-38-21-4-1-3-19(14-21)28(32)18-9-7-17(8-10-18)13-24-22(29(34)35)5-2-6-23(24)30(36)37/h1-12,14-15,28H,13,16,32H2,(H,34,35)(H,36,37).

What are the key properties of 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid?

2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[amino-[3-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174360317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).