2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C20H23N3O3S2 — CID 77287163

About 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287163) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 77287163
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CCC2CNC2CCc3ccccc32)n1
• InChI: InChI=1S/C20H23N3O3S2/c24-18-8-6-14(11-21-16-7-5-13-3-1-2-4-15(13)16)23(18)9-10-27-20-22-17(12-28-20)19(25)26/h1-4,12,14,16,21H,5-11H2,(H,25,26)
• InChIKey: FPCLGKIBIKCUHG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287163) is 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNC2CCc3ccccc32)n1.

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

The InChIKey is FPCLGKIBIKCUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c24-18-8-6-14(11-21-16-7-5-13-3-1-2-4-15(13)16)23(18)9-10-27-20-22-17(12-28-20)19(25)26/h1-4,12,14,16,21H,5-11H2,(H,25,26).

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

2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).