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

C27H29ClN2O5S — CID 174212666

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

2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid (PubChem CID 174212666) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid
• PubChem CID: 174212666
• Molecular Formula: C27H29ClN2O5S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.15
• IUPAC Name: 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid
• SMILES: CC(C)CC1CN(c2ccccc2)c2cc(Cl)c(-c3cccc(C(=O)C(=O)O)c3)cc2S(O)(O)N1C
• InChI: InChI=1S/C27H29ClN2O5S/c1-17(2)12-21-16-30(20-10-5-4-6-11-20)24-15-23(28)22(14-25(24)36(34,35)29(21)3)18-8-7-9-19(13-18)26(31)27(32)33/h4-11,13-15,17,21,34-35H,12,16H2,1-3H3,(H,32,33)
• InChIKey: PKRPBPRMHLKWQP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid (CID 174212666) is 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid is CC(C)CC1CN(c2ccccc2)c2cc(Cl)c(-c3cccc(C(=O)C(=O)O)c3)cc2S(O)(O)N1C.

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

The InChIKey is PKRPBPRMHLKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-17(2)12-21-16-30(20-10-5-4-6-11-20)24-15-23(28)22(14-25(24)36(34,35)29(21)3)18-8-7-9-19(13-18)26(31)27(32)33/h4-11,13-15,17,21,34-35H,12,16H2,1-3H3,(H,32,33).

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

2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid has a molecular weight of 529.06 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-chloro-1,1-dihydroxy-2-methyl-3-(2-methylpropyl)-5-phenyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 174212666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).