2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide

C30H23ClN4O2S2 — CID 4501466

About 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide (PubChem CID 4501466) has the molecular formula C30H23ClN4O2S2 and a molecular weight of 571.13 g/mol. Its IUPAC name is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
• PubChem CID: 4501466
• Molecular Formula: C30H23ClN4O2S2
• Molecular Weight: 571.13 g/mol
• Exact Mass: 570.10
• IUPAC Name: 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)NN=Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H23ClN4O2S2/c31-22-13-15-23(16-14-22)35-29(37)27-24-7-4-8-25(24)39-28(27)33-30(35)38-18-26(36)34-32-17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-3,5-6,9-17H,4,7-8,18H2,(H,34,36)
• InChIKey: HYKCFVIXTQDRTL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide (CID 4501466) is 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)NN=Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The InChIKey is HYKCFVIXTQDRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O2S2/c31-22-13-15-23(16-14-22)35-29(37)27-24-7-4-8-25(24)39-28(27)33-30(35)38-18-26(36)34-32-17-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-3,5-6,9-17H,4,7-8,18H2,(H,34,36).

What are the key properties of 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide has a molecular weight of 571.13 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4501466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).