tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate

C32H38Cl2N4O3S — CID 58006890

About tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate

tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate (PubChem CID 58006890) has the molecular formula C32H38Cl2N4O3S and a molecular weight of 629.65 g/mol. Its IUPAC name is tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate
• PubChem CID: 58006890
• Molecular Formula: C32H38Cl2N4O3S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 628.20
• IUPAC Name: tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate
• SMILES: CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H38Cl2N4O3S/c1-8-37(24-17-36(18-24)30(40)41-31(4,5)6)28(39)26-25(19(2)3)38-27(20-9-13-22(33)14-10-20)32(7,35-29(38)42-26)21-11-15-23(34)16-12-21/h9-16,19,24,27H,8,17-18H2,1-7H3/t27-,32+/m1/s1
• InChIKey: KJIWVAPUBWVPPA-ZUKKLESISA-N
• XLogP: 7.70
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate (CID 58006890) is tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is KJIWVAPUBWVPPA-ZUKKLESISA-N. The full InChI is InChI=1S/C32H38Cl2N4O3S/c1-8-37(24-17-36(18-24)30(40)41-31(4,5)6)28(39)26-25(19(2)3)38-27(20-9-13-22(33)14-10-20)32(7,35-29(38)42-26)21-11-15-23(34)16-12-21/h9-16,19,24,27H,8,17-18H2,1-7H3/t27-,32+/m1/s1.

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

tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate has a molecular weight of 629.65 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 58006890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).