(10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one

C19H11Cl4N3O2S — CID 72697464

About (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one

(10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (PubChem CID 72697464) has the molecular formula C19H11Cl4N3O2S and a molecular weight of 487.20 g/mol. Its IUPAC name is (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one.

Molecular Properties

• Compound Name: (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
• PubChem CID: 72697464
• Molecular Formula: C19H11Cl4N3O2S
• Molecular Weight: 487.20 g/mol
• Exact Mass: 484.93
• IUPAC Name: (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one
• SMILES: O=C1/C(=C/c2ccc(Cl)cc2Cl)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13
• InChI: InChI=1S/C19H11Cl4N3O2S/c20-11-5-4-10(14(23)9-11)8-15-18(27)26-7-6-25-17(24-28-19(25,26)29-15)16-12(21)2-1-3-13(16)22/h1-5,8-9H,6-7H2/b15-8-
• InChIKey: MQQOMKWOCBDZGD-NVNXTCNLSA-N
• XLogP: 5.54
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.20
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?

The IUPAC name of (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one (CID 72697464) is (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one.

What is the SMILES notation for (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?

The canonical SMILES for (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is O=C1/C(=C/c2ccc(Cl)cc2Cl)SC23ON=C(c4c(Cl)cccc4Cl)N2CCN13.

What is the InChIKey of (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?

The InChIKey is MQQOMKWOCBDZGD-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H11Cl4N3O2S/c20-11-5-4-10(14(23)9-11)8-15-18(27)26-7-6-25-17(24-28-19(25,26)29-15)16-12(21)2-1-3-13(16)22/h1-5,8-9H,6-7H2/b15-8-.

What are the key properties of (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one?

(10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one has a molecular weight of 487.20 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-4-(2,6-dichlorophenyl)-10-[(2,4-dichlorophenyl)methylidene]-2-oxa-11-thia-3,5,8-triazatricyclo[6.3.0.01,5]undec-3-en-9-one is sourced from PubChem (CID 72697464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).