2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H25N3O4S2 — CID 77287921

About 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287921) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287921
• Molecular Formula: C20H25N3O4S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(C)Cc1cccc(OCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
• InChI: InChI=1S/C20H25N3O4S2/c1-22(2)11-14-4-3-5-16(10-14)27-12-15-6-7-18(24)23(15)8-9-28-20-21-17(13-29-20)19(25)26/h3-5,10,13,15H,6-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: KLQVLDXWPOKHRJ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287921) is 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CN(C)Cc1cccc(OCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1.

What is the InChIKey of 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KLQVLDXWPOKHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-22(2)11-14-4-3-5-16(10-14)27-12-15-6-7-18(24)23(15)8-9-28-20-21-17(13-29-20)19(25)26/h3-5,10,13,15H,6-9,11-12H2,1-2H3,(H,25,26).

What are the key properties of 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).