diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate

C31H35N3O7S — CID 139614521

About diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate

diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate (PubChem CID 139614521) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate
• PubChem CID: 139614521
• Molecular Formula: C31H35N3O7S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.22
• IUPAC Name: diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate
• SMILES: CCOC(=O)C(Cc1nc2ccc(C#N)cc2s1)(C(=O)OCC)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C31H35N3O7S/c1-6-38-27(35)31(28(36)39-7-2,17-26-33-24-13-8-20(18-32)16-25(24)42-26)21-9-11-22(12-10-21)40-23-14-15-34(19-23)29(37)41-30(3,4)5/h8-13,16,23H,6-7,14-15,17,19H2,1-5H3/t23-/m0/s1
• InChIKey: HBBNVPIRWVKITR-QHCPKHFHSA-N
• XLogP: 5.16
• TPSA: 128.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate?

The IUPAC name of diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate (CID 139614521) is diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate.

What is the SMILES notation for diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate?

The canonical SMILES for diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate is CCOC(=O)C(Cc1nc2ccc(C#N)cc2s1)(C(=O)OCC)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate?

The InChIKey is HBBNVPIRWVKITR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-6-38-27(35)31(28(36)39-7-2,17-26-33-24-13-8-20(18-32)16-25(24)42-26)21-9-11-22(12-10-21)40-23-14-15-34(19-23)29(37)41-30(3,4)5/h8-13,16,23H,6-7,14-15,17,19H2,1-5H3/t23-/m0/s1.

What are the key properties of diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate?

diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate has a molecular weight of 593.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(6-cyano-1,3-benzothiazol-2-yl)methyl]-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanedioate is sourced from PubChem (CID 139614521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).