(13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C27H20N4O5S — CID 19590378

About (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 19590378) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• PubChem CID: 19590378
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
• SMILES: CC12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3C(c3ccccc3O1)C2C(=O)Nc1ccccc1
• InChI: InChI=1S/C27H20N4O5S/c1-27-22(24(32)28-17-7-3-2-4-8-17)23(19-9-5-6-10-20(19)36-27)30-25(33)21(37-26(30)29-27)15-16-11-13-18(14-12-16)31(34)35/h2-15,22-23H,1H3,(H,28,32)/b21-15+
• InChIKey: KOYHPKWQYPBZJT-RCCKNPSSSA-N
• XLogP: 3.23
• TPSA: 115.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The IUPAC name of (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 19590378) is (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

What is the SMILES notation for (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The canonical SMILES for (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CC12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3C(c3ccccc3O1)C2C(=O)Nc1ccccc1.

What is the InChIKey of (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

The InChIKey is KOYHPKWQYPBZJT-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-27-22(24(32)28-17-7-3-2-4-8-17)23(19-9-5-6-10-20(19)36-27)30-25(33)21(37-26(30)29-27)15-16-11-13-18(14-12-16)31(34)35/h2-15,22-23H,1H3,(H,28,32)/b21-15+.

What are the key properties of (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?

(13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13E)-9-methyl-13-[(4-nitrophenyl)methylidene]-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 19590378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).