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

C21H17N5O7S2 — CID 170913315

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

(Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913315) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913315
• Molecular Formula: C21H17N5O7S2
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.06
• IUPAC Name: (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H17N5O7S2/c1-32-18-10-13(7-8-17(18)33-12-14-5-3-4-6-16(14)26(28)29)9-15(11-22)19(27)23-20-24-25-21(34-20)35(2,30)31/h3-10H,12H2,1-2H3,(H,23,24,27)/b15-9-
• InChIKey: RJQXALLWCWBICF-DHDCSXOGSA-N
• XLogP: 2.98
• TPSA: 174.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913315) is (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCc1ccccc1[N+](=O)[O-].

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

The InChIKey is RJQXALLWCWBICF-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c1-32-18-10-13(7-8-17(18)33-12-14-5-3-4-6-16(14)26(28)29)9-15(11-22)19(27)23-20-24-25-21(34-20)35(2,30)31/h3-10H,12H2,1-2H3,(H,23,24,27)/b15-9-.

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

(Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 515.53 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).