15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C33H25N3O3S — CID 11599166

About 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 11599166) has the molecular formula C33H25N3O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 11599166
• Molecular Formula: C33H25N3O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.16
• IUPAC Name: 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CC1(C(=O)Nc2nc(-c3cccc(-c4ccccc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C33H25N3O3S/c1-32(20-33(36(38)39)26-16-7-5-14-24(26)29(32)25-15-6-8-17-27(25)33)30(37)35-31-34-28(19-40-31)23-13-9-12-22(18-23)21-10-3-2-4-11-21/h2-19,29H,20H2,1H3,(H,34,35,37)
• InChIKey: UBLKHXLEPJACEX-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The IUPAC name of 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 11599166) is 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

What is the SMILES notation for 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The canonical SMILES for 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(-c3cccc(-c4ccccc4)c3)cs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.

What is the InChIKey of 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The InChIKey is UBLKHXLEPJACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O3S/c1-32(20-33(36(38)39)26-16-7-5-14-24(26)29(32)25-15-6-8-17-27(25)33)30(37)35-31-34-28(19-40-31)23-13-9-12-22(18-23)21-10-3-2-4-11-21/h2-19,29H,20H2,1H3,(H,34,35,37).

What are the key properties of 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 11599166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).