(15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C32H21ClN4O2S — CID 124558857

About (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124558857) has the molecular formula C32H21ClN4O2S and a molecular weight of 561.07 g/mol. Its IUPAC name is (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 124558857
• Molecular Formula: C32H21ClN4O2S
• Molecular Weight: 561.07 g/mol
• Exact Mass: 560.11
• IUPAC Name: (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N\Nc2nc3ccccc3s2)c2ccccc21
• InChI: InChI=1S/C32H21ClN4O2S/c33-22-13-5-7-15-24(22)37-29(38)27-26-18-9-1-3-11-20(18)32(28(27)30(37)39,21-12-4-2-10-19(21)26)17-34-36-31-35-23-14-6-8-16-25(23)40-31/h1-17,26-28H,(H,35,36)/b34-17-/t26?,27-,28-,32?/m0/s1
• InChIKey: XQCFBKMUZLLLQG-HJOZPFKESA-N
• XLogP: 6.60
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.07
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124558857) is (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N\Nc2nc3ccccc3s2)c2ccccc21.

What is the InChIKey of (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is XQCFBKMUZLLLQG-HJOZPFKESA-N. The full InChI is InChI=1S/C32H21ClN4O2S/c33-22-13-5-7-15-24(22)37-29(38)27-26-18-9-1-3-11-20(18)32(28(27)30(37)39,21-12-4-2-10-19(21)26)17-34-36-31-35-23-14-6-8-16-25(23)40-31/h1-17,26-28H,(H,35,36)/b34-17-/t26?,27-,28-,32?/m0/s1.

What are the key properties of (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 561.07 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(2-chlorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 124558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).