1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

C36H45BrClN5O3S — CID 143692137

About 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 143692137) has the molecular formula C36H45BrClN5O3S and a molecular weight of 743.21 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 143692137
• Molecular Formula: C36H45BrClN5O3S
• Molecular Weight: 743.21 g/mol
• Exact Mass: 741.21
• IUPAC Name: 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C36H45BrClN5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-14-27(38)15-9-24)36(6,39-35(43)47-31)25-10-12-26(37)13-11-25/h8-15,21-22,28-29,32,34,46H,7,16-20H2,1-6H3/t22-,28-,29+,32-,34?,36+/m1/s1
• InChIKey: FLKUFBZNUNEAOG-MXPOHKIFSA-N
• XLogP: 6.99
• TPSA: 79.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.21
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (CID 143692137) is 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is FLKUFBZNUNEAOG-MXPOHKIFSA-N. The full InChI is InChI=1S/C36H45BrClN5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-14-27(38)15-9-24)36(6,39-35(43)47-31)25-10-12-26(37)13-11-25/h8-15,21-22,28-29,32,34,46H,7,16-20H2,1-6H3/t22-,28-,29+,32-,34?,36+/m1/s1.

What are the key properties of 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 743.21 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 143692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).