tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate

C27H26Cl2N6O4S — CID 166344172

About tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 166344172) has the molecular formula C27H26Cl2N6O4S and a molecular weight of 601.52 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 166344172
• Molecular Formula: C27H26Cl2N6O4S
• Molecular Weight: 601.52 g/mol
• Exact Mass: 600.11
• IUPAC Name: tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)(c2cn(-c3ccc(CNC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)ns4)cc3)nn2)C1
• InChI: InChI=1S/C27H26Cl2N6O4S/c1-26(2,3)39-25(37)34-14-27(38,15-34)23-13-35(33-31-23)18-7-4-16(5-8-18)12-30-24(36)22-11-21(32-40-22)17-6-9-19(28)20(29)10-17/h4-11,13,38H,12,14-15H2,1-3H3,(H,30,36)
• InChIKey: GBOFFZKWJYXOQK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate (CID 166344172) is tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2cn(-c3ccc(CNC(=O)c4cc(-c5ccc(Cl)c(Cl)c5)ns4)cc3)nn2)C1.

What is the InChIKey of tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is GBOFFZKWJYXOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O4S/c1-26(2,3)39-25(37)34-14-27(38,15-34)23-13-35(33-31-23)18-7-4-16(5-8-18)12-30-24(36)22-11-21(32-40-22)17-6-9-19(28)20(29)10-17/h4-11,13,38H,12,14-15H2,1-3H3,(H,30,36).

What are the key properties of tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 601.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[4-[[[3-(3,4-dichlorophenyl)-1,2-thiazole-5-carbonyl]amino]methyl]phenyl]triazol-4-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 166344172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).