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

C32H21N5O4S — CID 124558541

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

(15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124558541) has the molecular formula C32H21N5O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is (15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 124558541
• Molecular Formula: C32H21N5O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.13
• IUPAC Name: (15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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]2C3c4ccccc4C(/C=N\Nc4nc5ccccc5s4)(c4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H21N5O4S/c38-29-27-26-20-7-1-3-9-22(20)32(23-10-4-2-8-21(23)26,17-33-35-31-34-24-11-5-6-12-25(24)42-31)28(27)30(39)36(29)18-13-15-19(16-14-18)37(40)41/h1-17,26-28H,(H,34,35)/b33-17-/t26?,27-,28+,32?/m1/s1
• InChIKey: YRIPRJBLKNGFON-ZRIVCTAVSA-N
• XLogP: 5.85
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124558541) is (15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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]2C3c4ccccc4C(/C=N\Nc4nc5ccccc5s4)(c4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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 YRIPRJBLKNGFON-ZRIVCTAVSA-N. The full InChI is InChI=1S/C32H21N5O4S/c38-29-27-26-20-7-1-3-9-22(20)32(23-10-4-2-8-21(23)26,17-33-35-31-34-24-11-5-6-12-25(24)42-31)28(27)30(39)36(29)18-13-15-19(16-14-18)37(40)41/h1-17,26-28H,(H,34,35)/b33-17-/t26?,27-,28+,32?/m1/s1.

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

(15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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 571.62 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-17-(4-nitrophenyl)-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 124558541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).