2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate

C29H34N4O8S2 — CID 56602885

About 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate

2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 56602885) has the molecular formula C29H34N4O8S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 56602885
• Molecular Formula: C29H34N4O8S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.18
• IUPAC Name: 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc3nc(-n4ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4)sc3c2)cc1
• InChI: InChI=1S/C29H34N4O8S2/c1-19-8-11-21(12-9-19)43(36,37)39-17-16-38-20-10-13-22-23(18-20)42-25(30-22)32-15-14-24(31-32)33(26(34)40-28(2,3)4)27(35)41-29(5,6)7/h8-15,18H,16-17H2,1-7H3
• InChIKey: CPUYVIQCPKCPQI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 139.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 56602885) is 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc3nc(-n4ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n4)sc3c2)cc1.

What is the InChIKey of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is CPUYVIQCPKCPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8S2/c1-19-8-11-21(12-9-19)43(36,37)39-17-16-38-20-10-13-22-23(18-20)42-25(30-22)32-15-14-24(31-32)33(26(34)40-28(2,3)4)27(35)41-29(5,6)7/h8-15,18H,16-17H2,1-7H3.

What are the key properties of 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?

2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 630.75 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 56602885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).