2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid

C28H33N3O5S2 — CID 71264819

About 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid

2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid (PubChem CID 71264819) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
• PubChem CID: 71264819
• Molecular Formula: C28H33N3O5S2
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
• SMILES: Cc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CC(CC(=O)O)C3)n2)c1
• InChI: InChI=1S/C28H33N3O5S2/c1-19-3-6-26(24(11-19)25-18-37-28(29-25)31-15-22(16-31)13-27(32)33)36-17-23-5-4-21(12-20(23)2)14-30-7-9-38(34,35)10-8-30/h3-6,11-12,18,22H,7-10,13-17H2,1-2H3,(H,32,33)
• InChIKey: OIKDCZFMSTYYFB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid (CID 71264819) is 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid is Cc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CC(CC(=O)O)C3)n2)c1.

What is the InChIKey of 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid?

The InChIKey is OIKDCZFMSTYYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-19-3-6-26(24(11-19)25-18-37-28(29-25)31-15-22(16-31)13-27(32)33)36-17-23-5-4-21(12-20(23)2)14-30-7-9-38(34,35)10-8-30/h3-6,11-12,18,22H,7-10,13-17H2,1-2H3,(H,32,33).

What are the key properties of 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid?

2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid has a molecular weight of 555.72 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 71264819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).