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

C17H18ClN3O3S2 — CID 77287170

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

2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287170) has the molecular formula C17H18ClN3O3S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287170
• Molecular Formula: C17H18ClN3O3S2
• Molecular Weight: 411.94 g/mol
• Exact Mass: 411.05
• IUPAC Name: 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CCC2CNc2cccc(Cl)c2)n1
• InChI: InChI=1S/C17H18ClN3O3S2/c18-11-2-1-3-12(8-11)19-9-13-4-5-15(22)21(13)6-7-25-17-20-14(10-26-17)16(23)24/h1-3,8,10,13,19H,4-7,9H2,(H,23,24)
• InChIKey: IPQYZJCRTHSTPW-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.94
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287170) is 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNc2cccc(Cl)c2)n1.

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

The InChIKey is IPQYZJCRTHSTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S2/c18-11-2-1-3-12(8-11)19-9-13-4-5-15(22)21(13)6-7-25-17-20-14(10-26-17)16(23)24/h1-3,8,10,13,19H,4-7,9H2,(H,23,24).

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

2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.94 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).