1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid

C28H29Cl2N3O3S — CID 67058309

About 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid

1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid (PubChem CID 67058309) has the molecular formula C28H29Cl2N3O3S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 67058309
• Molecular Formula: C28H29Cl2N3O3S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
• SMILES: CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1(C(=O)O)CC1
• InChI: InChI=1S/C28H29Cl2N3O3S/c1-5-32(28(14-15-28)25(35)36)24(34)22-21(16(2)3)33-23(17-6-10-19(29)11-7-17)27(4,31-26(33)37-22)18-8-12-20(30)13-9-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,35,36)/t23-,27+/m1/s1
• InChIKey: WCOBOCIYWZKSQG-KCWPFWIISA-N
• XLogP: 6.70
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid (CID 67058309) is 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1(C(=O)O)CC1.

What is the InChIKey of 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?

The InChIKey is WCOBOCIYWZKSQG-KCWPFWIISA-N. The full InChI is InChI=1S/C28H29Cl2N3O3S/c1-5-32(28(14-15-28)25(35)36)24(34)22-21(16(2)3)33-23(17-6-10-19(29)11-7-17)27(4,31-26(33)37-22)18-8-12-20(30)13-9-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,35,36)/t23-,27+/m1/s1.

What are the key properties of 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid?

1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid has a molecular weight of 558.53 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67058309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).