1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone

C27H28Cl2N4O2S — CID 71458426

About 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 71458426) has the molecular formula C27H28Cl2N4O2S and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 71458426
• Molecular Formula: C27H28Cl2N4O2S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 542.13
• IUPAC Name: 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)C2=C(C(C)C)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1
• InChI: InChI=1S/C27H28Cl2N4O2S/c1-16(2)23-25(26(35)32-14-12-31(13-15-32)17(3)34)36-27-30-22(18-4-8-20(28)9-5-18)24(33(23)27)19-6-10-21(29)11-7-19/h4-11,16,22,24H,12-15H2,1-3H3/t22-,24+/m0/s1
• InChIKey: BGUKZJSLKDRKJE-LADGPHEKSA-N
• XLogP: 5.75
• TPSA: 56.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone (CID 71458426) is 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2=C(C(C)C)N3C(=N[C@@H](c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1.

What is the InChIKey of 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is BGUKZJSLKDRKJE-LADGPHEKSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2S/c1-16(2)23-25(26(35)32-14-12-31(13-15-32)17(3)34)36-27-30-22(18-4-8-20(28)9-5-18)24(33(23)27)19-6-10-21(29)11-7-19/h4-11,16,22,24H,12-15H2,1-3H3/t22-,24+/m0/s1.

What are the key properties of 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone?

1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 543.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71458426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).