N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H20N4O6S2 — CID 4565450

About N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 4565450) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 4565450
• Molecular Formula: C21H20N4O6S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.08
• IUPAC Name: N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC
• InChI: InChI=1S/C21H20N4O6S2/c1-29-16-10-14(11-17(30-2)19(16)31-3)6-9-18(26)22-20-23-24-21(33-20)32-12-13-4-7-15(8-5-13)25(27)28/h4-11H,12H2,1-3H3,(H,22,23,26)
• InChIKey: MNIZRBYOTBWHFC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 125.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 4565450) is N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nnc(SCc3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC.

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

The InChIKey is MNIZRBYOTBWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-29-16-10-14(11-17(30-2)19(16)31-3)6-9-18(26)22-20-23-24-21(33-20)32-12-13-4-7-15(8-5-13)25(27)28/h4-11H,12H2,1-3H3,(H,22,23,26).

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

N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 488.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4565450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).