2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid

C29H28N2O7S — CID 91431503

About 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid

2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid (PubChem CID 91431503) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid
• PubChem CID: 91431503
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid
• SMILES: CC(C)OC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)O
• InChI: InChI=1S/C29H28N2O7S/c1-18(2)38-28(34)23(27(32)33)16-19-8-11-22(12-9-19)37-15-14-31-24-13-10-21(17-25(24)39-29(31)35)26(30-36)20-6-4-3-5-7-20/h3-13,17-18,23,26H,14-16H2,1-2H3,(H,32,33)
• InChIKey: FFBRGJHZTDQMJQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid?

The IUPAC name of 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid (CID 91431503) is 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid.

What is the SMILES notation for 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid?

The canonical SMILES for 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid is CC(C)OC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid?

The InChIKey is FFBRGJHZTDQMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-18(2)38-28(34)23(27(32)33)16-19-8-11-22(12-9-19)37-15-14-31-24-13-10-21(17-25(24)39-29(31)35)26(30-36)20-6-4-3-5-7-20/h3-13,17-18,23,26H,14-16H2,1-2H3,(H,32,33).

What are the key properties of 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid?

2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid has a molecular weight of 548.62 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]-3-oxo-3-propan-2-yloxypropanoic acid is sourced from PubChem (CID 91431503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).