(11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17Cl2N3O3S — CID 124531400

About (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124531400) has the molecular formula C27H17Cl2N3O3S and a molecular weight of 534.42 g/mol. Its IUPAC name is (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124531400
• Molecular Formula: C27H17Cl2N3O3S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.04
• IUPAC Name: (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17Cl2N3O3S/c28-21-10-4-6-16(23(21)29)14-22-26(33)31-25(17-7-3-8-18(13-17)32(34)35)20-12-11-15-5-1-2-9-19(15)24(20)30-27(31)36-22/h1-10,13-14,25H,11-12H2/b22-14+/t25-/m0/s1
• InChIKey: MHKYGHWNTCWVIM-MLJBDGAYSA-N
• XLogP: 5.53
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124531400) is (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is MHKYGHWNTCWVIM-MLJBDGAYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O3S/c28-21-10-4-6-16(23(21)29)14-22-26(33)31-25(17-7-3-8-18(13-17)32(34)35)20-12-11-15-5-1-2-9-19(15)24(20)30-27(31)36-22/h1-10,13-14,25H,11-12H2/b22-14+/t25-/m0/s1.

What are the key properties of (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 534.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[(2,3-dichlorophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124531400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).