ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C18H17Cl2N3O4S — CID 3716515

About ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3716515) has the molecular formula C18H17Cl2N3O4S and a molecular weight of 442.32 g/mol. Its IUPAC name is ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• PubChem CID: 3716515
• Molecular Formula: C18H17Cl2N3O4S
• Molecular Weight: 442.32 g/mol
• Exact Mass: 441.03
• IUPAC Name: ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cc(Cl)cc(Cl)c2O)N3)C1
• InChI: InChI=1S/C18H17Cl2N3O4S/c1-2-27-18(26)23-4-3-9-12(7-23)28-17-13(9)16(25)21-15(22-17)10-5-8(19)6-11(20)14(10)24/h5-6,15,22,24H,2-4,7H2,1H3,(H,21,25)
• InChIKey: PLZNOSVHGSBBRB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.32
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3716515) is ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cc(Cl)cc(Cl)c2O)N3)C1.

What is the InChIKey of ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is PLZNOSVHGSBBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S/c1-2-27-18(26)23-4-3-9-12(7-23)28-17-13(9)16(25)21-15(22-17)10-5-8(19)6-11(20)14(10)24/h5-6,15,22,24H,2-4,7H2,1H3,(H,21,25).

What are the key properties of ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3716515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).