4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C28H33N3O4S2 — CID 130215163

About 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 130215163) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 130215163
• Molecular Formula: C28H33N3O4S2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.19
• IUPAC Name: 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1cc(CN2CCS(=O)CC2)ccc1COc1ccccc1-c1csc(N2CC(C)C(C(=O)O)C2)n1
• InChI: InChI=1S/C28H33N3O4S2/c1-19-13-21(15-30-9-11-37(34)12-10-30)7-8-22(19)17-35-26-6-4-3-5-23(26)25-18-36-28(29-25)31-14-20(2)24(16-31)27(32)33/h3-8,13,18,20,24H,9-12,14-17H2,1-2H3,(H,32,33)
• InChIKey: AGIZIZZOVQITHR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 130215163) is 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is Cc1cc(CN2CCS(=O)CC2)ccc1COc1ccccc1-c1csc(N2CC(C)C(C(=O)O)C2)n1.

What is the InChIKey of 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is AGIZIZZOVQITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-19-13-21(15-30-9-11-37(34)12-10-30)7-8-22(19)17-35-26-6-4-3-5-23(26)25-18-36-28(29-25)31-14-20(2)24(16-31)27(32)33/h3-8,13,18,20,24H,9-12,14-17H2,1-2H3,(H,32,33).

What are the key properties of 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?

4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 539.72 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130215163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).