2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide

C21H17N5O6S2 — CID 171332426

About 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide

2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 171332426) has the molecular formula C21H17N5O6S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 171332426
• Molecular Formula: C21H17N5O6S2
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.06
• IUPAC Name: 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C21H17N5O6S2/c1-2-34(30,31)21-24-20(33-25-21)23-19(27)16(12-22)11-14-7-9-17(10-8-14)32-13-15-5-3-4-6-18(15)26(28)29/h3-11H,2,13H2,1H3,(H,23,24,25,27)
• InChIKey: DVLMJFDVTYJOIC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 165.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 171332426) is 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)n1.

What is the InChIKey of 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is DVLMJFDVTYJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S2/c1-2-34(30,31)21-24-20(33-25-21)23-19(27)16(12-22)11-14-7-9-17(10-8-14)32-13-15-5-3-4-6-18(15)26(28)29/h3-11H,2,13H2,1H3,(H,23,24,25,27).

What are the key properties of 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide?

2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 499.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 171332426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).