5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C27H26ClFN2O5S — CID 170963821

About 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 170963821) has the molecular formula C27H26ClFN2O5S and a molecular weight of 545.03 g/mol. Its IUPAC name is 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 170963821
• Molecular Formula: C27H26ClFN2O5S
• Molecular Weight: 545.03 g/mol
• Exact Mass: 544.12
• IUPAC Name: 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CN1[C@H](C2CCCCO2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
• InChI: InChI=1S/C27H26ClFN2O5S/c1-30-24(25-9-5-6-12-36-25)16-31(18-7-3-2-4-8-18)23-15-21(28)19(14-26(23)37(30,34)35)17-10-11-22(29)20(13-17)27(32)33/h2-4,7-8,10-11,13-15,24-25H,5-6,9,12,16H2,1H3,(H,32,33)/t24-,25?/m0/s1
• InChIKey: CSBZMUKUCLRYMH-SKCDSABHSA-N
• XLogP: 5.55
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.03
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 170963821) is 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CN1[C@H](C2CCCCO2)CN(c2ccccc2)c2cc(Cl)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O.

What is the InChIKey of 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The InChIKey is CSBZMUKUCLRYMH-SKCDSABHSA-N. The full InChI is InChI=1S/C27H26ClFN2O5S/c1-30-24(25-9-5-6-12-36-25)16-31(18-7-3-2-4-8-18)23-15-21(28)19(14-26(23)37(30,34)35)17-10-11-22(29)20(13-17)27(32)33/h2-4,7-8,10-11,13-15,24-25H,5-6,9,12,16H2,1H3,(H,32,33)/t24-,25?/m0/s1.

What are the key properties of 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 545.03 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170963821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).