[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

C27H31N5O7S — CID 170623899

About [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 170623899) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
• PubChem CID: 170623899
• Molecular Formula: C27H31N5O7S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.19
• IUPAC Name: [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
• SMILES: CC1NS(=O)(=O)c2ccc(Nc3cc([C@H]4CC[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)C4)nn3C(C)(C)C)cc21
• InChI: InChI=1S/C27H31N5O7S/c1-16-22-14-18(6-12-24(22)40(36,37)30-16)28-25-15-23(29-31(25)27(2,3)4)17-5-9-21(13-17)39-26(33)38-20-10-7-19(8-11-20)32(34)35/h6-8,10-12,14-17,21,28,30H,5,9,13H2,1-4H3/t16?,17-,21+/m0/s1
• InChIKey: BEIUMYZQRMICQH-HBRZWPCVSA-N
• XLogP: 5.49
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?

The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 170623899) is [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is CC1NS(=O)(=O)c2ccc(Nc3cc([C@H]4CC[C@@H](OC(=O)Oc5ccc([N+](=O)[O-])cc5)C4)nn3C(C)(C)C)cc21.

What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?

The InChIKey is BEIUMYZQRMICQH-HBRZWPCVSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-16-22-14-18(6-12-24(22)40(36,37)30-16)28-25-15-23(29-31(25)27(2,3)4)17-5-9-21(13-17)39-26(33)38-20-10-7-19(8-11-20)32(34)35/h6-8,10-12,14-17,21,28,30H,5,9,13H2,1-4H3/t16?,17-,21+/m0/s1.

What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate?

[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 569.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 170623899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).