N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C22H22Br2N2O3S — CID 4850070

About N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 4850070) has the molecular formula C22H22Br2N2O3S and a molecular weight of 554.30 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
• PubChem CID: 4850070
• Molecular Formula: C22H22Br2N2O3S
• Molecular Weight: 554.30 g/mol
• Exact Mass: 551.97
• IUPAC Name: N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
• SMILES: COc1ccc(Br)cc1CN(C)C(=O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12
• InChI: InChI=1S/C22H22Br2N2O3S/c1-25(12-14-11-17(24)7-8-19(14)29-2)21(28)18-13-30-22(10-9-20(27)26(18)22)15-3-5-16(23)6-4-15/h3-8,11,18H,9-10,12-13H2,1-2H3
• InChIKey: ZQYJLWKSDHZZNS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.30
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 4850070) is N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is COc1ccc(Br)cc1CN(C)C(=O)C1CSC2(c3ccc(Br)cc3)CCC(=O)N12.

What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The InChIKey is ZQYJLWKSDHZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N2O3S/c1-25(12-14-11-17(24)7-8-19(14)29-2)21(28)18-13-30-22(10-9-20(27)26(18)22)15-3-5-16(23)6-4-15/h3-8,11,18H,9-10,12-13H2,1-2H3.

What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 554.30 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-methoxyphenyl)methyl]-7a-(4-bromophenyl)-N-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 4850070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).