5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide

C26H24ClN5O3S — CID 10196185

About 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide

5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide (PubChem CID 10196185) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide
• PubChem CID: 10196185
• Molecular Formula: C26H24ClN5O3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.13
• IUPAC Name: 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide
• SMILES: O=C(NNc1ncc(C(=O)NC2CCSC2=O)cc1Cl)NC1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C26H24ClN5O3S/c27-20-13-17(24(33)29-21-11-12-36-25(21)34)14-28-23(20)31-32-26(35)30-22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,13-14,21-22H,9-12H2,(H,28,31)(H,29,33)(H2,30,32,35)
• InChIKey: KPOCVYQHZHZQNY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide (CID 10196185) is 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide is O=C(NNc1ncc(C(=O)NC2CCSC2=O)cc1Cl)NC1c2ccccc2CCc2ccccc21.

What is the InChIKey of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide?

The InChIKey is KPOCVYQHZHZQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c27-20-13-17(24(33)29-21-11-12-36-25(21)34)14-28-23(20)31-32-26(35)30-22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,13-14,21-22H,9-12H2,(H,28,31)(H,29,33)(H2,30,32,35).

What are the key properties of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide?

5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide has a molecular weight of 522.03 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylcarbamoyl)hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10196185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).