3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione

C24H22N4O3S — CID 41412063

About 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione

3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione (PubChem CID 41412063) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione
• PubChem CID: 41412063
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione
• SMILES: O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C24H22N4O3S/c29-21-12-14-26(15-17-7-2-1-3-8-17)24(31)28(21)16-22(30)27-13-6-10-19(27)23-25-18-9-4-5-11-20(18)32-23/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2/t19-/m0/s1
• InChIKey: XLHFXBZVCSQMGN-IBGZPJMESA-N
• XLogP: 3.03
• TPSA: 77.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione?

The IUPAC name of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione (CID 41412063) is 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione?

The canonical SMILES for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@H]1c1nc2ccccc2s1.

What is the InChIKey of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione?

The InChIKey is XLHFXBZVCSQMGN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-21-12-14-26(15-17-7-2-1-3-8-17)24(31)28(21)16-22(30)27-13-6-10-19(27)23-25-18-9-4-5-11-20(18)32-23/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2/t19-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione?

3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione has a molecular weight of 446.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione is sourced from PubChem (CID 41412063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).