3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

C27H28N4O6S — CID 118170433

About 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 118170433) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 118170433
• Molecular Formula: C27H28N4O6S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.17
• IUPAC Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2cccc(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33)
• InChIKey: ZXWYNATUZLXLKZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 118170433) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2cccc(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The InChIKey is ZXWYNATUZLXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33).

What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 536.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 118170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).