N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C29H27BrFN3O3S2 — CID 87056443

About N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 87056443) has the molecular formula C29H27BrFN3O3S2 and a molecular weight of 628.59 g/mol. Its IUPAC name is N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
• PubChem CID: 87056443
• Molecular Formula: C29H27BrFN3O3S2
• Molecular Weight: 628.59 g/mol
• Exact Mass: 627.07
• IUPAC Name: N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(Cc2ccc(F)cc2)C3Cc2cccc(Br)c2)cc1
• InChI: InChI=1S/C29H27BrFN3O3S2/c1-2-39(36,37)24-12-8-19(9-13-24)16-27(35)32-29-33-28-25(15-21-4-3-5-22(30)14-21)34(18-26(28)38-29)17-20-6-10-23(31)11-7-20/h3-14,25H,2,15-18H2,1H3,(H,32,33,35)
• InChIKey: GWENKYVRTPYCJR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The IUPAC name of N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 87056443) is N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The canonical SMILES for N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)CN(Cc2ccc(F)cc2)C3Cc2cccc(Br)c2)cc1.

What is the InChIKey of N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

The InChIKey is GWENKYVRTPYCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrFN3O3S2/c1-2-39(36,37)24-12-8-19(9-13-24)16-27(35)32-29-33-28-25(15-21-4-3-5-22(30)14-21)34(18-26(28)38-29)17-20-6-10-23(31)11-7-20/h3-14,25H,2,15-18H2,1H3,(H,32,33,35).

What are the key properties of N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?

N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 628.59 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-bromophenyl)methyl]-5-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 87056443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).