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

C21H16ClN5O5S2 — CID 170916093

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

(Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170916093) has the molecular formula C21H16ClN5O5S2 and a molecular weight of 517.98 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170916093
• Molecular Formula: C21H16ClN5O5S2
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.03
• IUPAC Name: (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)cc(Cl)c1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16ClN5O5S2/c1-31-17-9-12(7-14(10-23)19(28)24-20-25-21(33-2)26-34-20)8-15(22)18(17)32-11-13-5-3-4-6-16(13)27(29)30/h3-9H,11H2,1-2H3,(H,24,25,26,28)/b14-7-
• InChIKey: LBPGGXNEFRMDDY-AUWJEWJLSA-N
• XLogP: 4.95
• TPSA: 140.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	4.95
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 (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170916093) is (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nc(SC)ns2)cc(Cl)c1OCc1ccccc1[N+](=O)[O-].

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

The InChIKey is LBPGGXNEFRMDDY-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H16ClN5O5S2/c1-31-17-9-12(7-14(10-23)19(28)24-20-25-21(33-2)26-34-20)8-15(22)18(17)32-11-13-5-3-4-6-16(13)27(29)30/h3-9H,11H2,1-2H3,(H,24,25,26,28)/b14-7-.

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

(Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 517.98 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-5-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170916093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).