[2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C23H21ClN4O2S3 — CID 23101999

About [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 23101999) has the molecular formula C23H21ClN4O2S3 and a molecular weight of 517.10 g/mol. Its IUPAC name is [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 23101999
• Molecular Formula: C23H21ClN4O2S3
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.05
• IUPAC Name: [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1nc(-c2cccc(Cl)c2)cs1
• InChI: InChI=1S/C23H21ClN4O2S3/c24-17-4-1-3-15(8-17)18-12-32-22(25-18)26-20(29)13-33-23(31)27-9-14-7-16(11-27)19-5-2-6-21(30)28(19)10-14/h1-6,8,12,14,16H,7,9-11,13H2,(H,25,26,29)
• InChIKey: PBSUVWUPAULGHC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 23101999) is [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)Nc1nc(-c2cccc(Cl)c2)cs1.

What is the InChIKey of [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is PBSUVWUPAULGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S3/c24-17-4-1-3-15(8-17)18-12-32-22(25-18)26-20(29)13-33-23(31)27-9-14-7-16(11-27)19-5-2-6-21(30)28(19)10-14/h1-6,8,12,14,16H,7,9-11,13H2,(H,25,26,29).

What are the key properties of [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 517.10 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 23101999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).