5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C23H22ClFN2O5S — CID 174207216

About 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 174207216) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 174207216
• Molecular Formula: C23H22ClFN2O5S
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.09
• IUPAC Name: 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CN1C(CO)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(O)O
• InChI: InChI=1S/C23H22ClFN2O5S/c1-26-16(13-28)12-27(15-5-3-2-4-6-15)21-11-19(24)17(10-22(21)33(26,31)32)14-7-8-20(25)18(9-14)23(29)30/h2-11,16,28,31-32H,12-13H2,1H3,(H,29,30)
• InChIKey: NTRVTXGDXSJFJR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 104.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 174207216) is 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CN1C(CO)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(O)O.

What is the InChIKey of 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The InChIKey is NTRVTXGDXSJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-26-16(13-28)12-27(15-5-3-2-4-6-15)21-11-19(24)17(10-22(21)33(26,31)32)14-7-8-20(25)18(9-14)23(29)30/h2-11,16,28,31-32H,12-13H2,1H3,(H,29,30).

What are the key properties of 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 492.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-chloro-1,1-dihydroxy-3-(hydroxymethyl)-2-methyl-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 174207216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).