2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H20N4O3S2 — CID 77287934

About 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287934) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287934
• Molecular Formula: C20H20N4O3S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.10
• IUPAC Name: 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CCC2CNc2cccc3ncccc23)n1
• InChI: InChI=1S/C20H20N4O3S2/c25-18-7-6-13(11-22-16-5-1-4-15-14(16)3-2-8-21-15)24(18)9-10-28-20-23-17(12-29-20)19(26)27/h1-5,8,12-13,22H,6-7,9-11H2,(H,26,27)
• InChIKey: POXMJSQDNUZNSP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287934) is 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNc2cccc3ncccc23)n1.

What is the InChIKey of 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is POXMJSQDNUZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-18-7-6-13(11-22-16-5-1-4-15-14(16)3-2-8-21-15)24(18)9-10-28-20-23-17(12-29-20)19(26)27/h1-5,8,12-13,22H,6-7,9-11H2,(H,26,27).

What are the key properties of 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 428.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).