1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea

C21H22N4O2S — CID 55678230

About 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea

1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea (PubChem CID 55678230) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea
• PubChem CID: 55678230
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)NCC(=O)N2CCCC2c2nc3ccccc3s2)c1
• InChI: InChI=1S/C21H22N4O2S/c1-14-6-4-7-15(12-14)23-21(27)22-13-19(26)25-11-5-9-17(25)20-24-16-8-2-3-10-18(16)28-20/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H2,22,23,27)
• InChIKey: UYSSKMIRZARXGY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea (CID 55678230) is 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCC(=O)N2CCCC2c2nc3ccccc3s2)c1.

What is the InChIKey of 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea?

The InChIKey is UYSSKMIRZARXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-6-4-7-15(12-14)23-21(27)22-13-19(26)25-11-5-9-17(25)20-24-16-8-2-3-10-18(16)28-20/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H2,22,23,27).

What are the key properties of 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea?

1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea has a molecular weight of 394.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 55678230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).