4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid

C33H22F2N2O3S — CID 176772158

About 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772158) has the molecular formula C33H22F2N2O3S and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772158
• Molecular Formula: C33H22F2N2O3S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.13
• IUPAC Name: 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)cc3snc(Cc4cc5ccccc5cc4F)c23)cc1
• InChI: InChI=1S/C33H22F2N2O3S/c34-26-11-9-20(10-12-26)24-14-27(32(38)36-18-19-5-7-21(8-6-19)33(39)40)31-29(37-41-30(31)17-24)16-25-13-22-3-1-2-4-23(22)15-28(25)35/h1-15,17H,16,18H2,(H,36,38)(H,39,40)
• InChIKey: VHXRYMGTOKHYDH-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid (CID 176772158) is 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)cc3snc(Cc4cc5ccccc5cc4F)c23)cc1.

What is the InChIKey of 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?

The InChIKey is VHXRYMGTOKHYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N2O3S/c34-26-11-9-20(10-12-26)24-14-27(32(38)36-18-19-5-7-21(8-6-19)33(39)40)31-29(37-41-30(31)17-24)16-25-13-22-3-1-2-4-23(22)15-28(25)35/h1-15,17H,16,18H2,(H,36,38)(H,39,40).

What are the key properties of 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid?

4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 564.61 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).