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

C20H15N5O6S2 — CID 171332832

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

2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 171332832) has the molecular formula C20H15N5O6S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 171332832
• Molecular Formula: C20H15N5O6S2
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.05
• IUPAC Name: 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C20H15N5O6S2/c1-33(29,30)20-24-23-19(32-20)22-18(26)15(11-21)10-13-6-8-16(9-7-13)31-12-14-4-2-3-5-17(14)25(27)28/h2-10H,12H2,1H3,(H,22,23,26)
• InChIKey: ATBUJVXFKAIPFU-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 165.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	2.97
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 171332832) is 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide is CS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)s1.

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

The InChIKey is ATBUJVXFKAIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O6S2/c1-33(29,30)20-24-23-19(32-20)22-18(26)15(11-21)10-13-6-8-16(9-7-13)31-12-14-4-2-3-5-17(14)25(27)28/h2-10H,12H2,1H3,(H,22,23,26).

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

2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 485.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 171332832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).