tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate

C31H37Cl2N3O3S — CID 163667769

About tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate

tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate (PubChem CID 163667769) has the molecular formula C31H37Cl2N3O3S and a molecular weight of 602.63 g/mol. Its IUPAC name is tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate
• PubChem CID: 163667769
• Molecular Formula: C31H37Cl2N3O3S
• Molecular Weight: 602.63 g/mol
• Exact Mass: 601.19
• IUPAC Name: tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate
• SMILES: CC(C)C1=C(C(=O)N(CC(=O)OC(C)(C)C)C(C)C)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C31H37Cl2N3O3S/c1-18(2)25-26(28(38)35(19(3)4)17-24(37)39-30(5,6)7)40-29-34-31(8,21-11-15-23(33)16-12-21)27(36(25)29)20-9-13-22(32)14-10-20/h9-16,18-19,27H,17H2,1-8H3
• InChIKey: IZYMSIBAKIQMNH-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate (CID 163667769) is tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate.

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

The canonical SMILES for tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate is CC(C)C1=C(C(=O)N(CC(=O)OC(C)(C)C)C(C)C)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21.

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

The InChIKey is IZYMSIBAKIQMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O3S/c1-18(2)25-26(28(38)35(19(3)4)17-24(37)39-30(5,6)7)40-29-34-31(8,21-11-15-23(33)16-12-21)27(36(25)29)20-9-13-22(32)14-10-20/h9-16,18-19,27H,17H2,1-8H3.

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

tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 602.63 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 163667769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).