2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide

C19H20ClN3O2S2 — CID 98170820

About 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide

2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide (PubChem CID 98170820) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide.

Molecular Properties

• Compound Name: 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
• PubChem CID: 98170820
• Molecular Formula: C19H20ClN3O2S2
• Molecular Weight: 421.98 g/mol
• Exact Mass: 421.07
• IUPAC Name: 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide
• SMILES: NNC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2
• InChI: InChI=1S/C19H20ClN3O2S2/c20-12-5-3-9(4-6-12)14-15-10-1-2-11(7-10)16(15)26-18-17(14)27-19(25)23(18)8-13(24)22-21/h3-6,10-11,14-16H,1-2,7-8,21H2,(H,22,24)/t10-,11-,14+,15-,16-/m1/s1
• InChIKey: VUBVNWRXPHTIHJ-AISHXMHISA-N
• XLogP: 3.21
• TPSA: 77.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.98
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide?

The IUPAC name of 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide (CID 98170820) is 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide.

What is the SMILES notation for 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide?

The canonical SMILES for 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide is NNC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2.

What is the InChIKey of 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide?

The InChIKey is VUBVNWRXPHTIHJ-AISHXMHISA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c20-12-5-3-9(4-6-12)14-15-10-1-2-11(7-10)16(15)26-18-17(14)27-19(25)23(18)8-13(24)22-21/h3-6,10-11,14-16H,1-2,7-8,21H2,(H,22,24)/t10-,11-,14+,15-,16-/m1/s1.

What are the key properties of 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide?

2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide has a molecular weight of 421.98 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,9R,10R,11R)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetohydrazide is sourced from PubChem (CID 98170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).