(Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide

C24H20N4O2S3 — CID 170918916

About (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide

(Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide (PubChem CID 170918916) has the molecular formula C24H20N4O2S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
• PubChem CID: 170918916
• Molecular Formula: C24H20N4O2S3
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.07
• IUPAC Name: (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
• SMILES: CC(C)CSc1nsc(NC(=O)/C(C#N)=C\c2ccc(Sc3cccc4ccccc34)o2)n1
• InChI: InChI=1S/C24H20N4O2S3/c1-15(2)14-31-24-27-23(33-28-24)26-22(29)17(13-25)12-18-10-11-21(30-18)32-20-9-5-7-16-6-3-4-8-19(16)20/h3-12,15H,14H2,1-2H3,(H,26,27,28,29)/b17-12-
• InChIKey: PWMQYPSWUSXJQT-ATVHPVEESA-N
• XLogP: 6.73
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide (CID 170918916) is (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide is CC(C)CSc1nsc(NC(=O)/C(C#N)=C\c2ccc(Sc3cccc4ccccc34)o2)n1.

What is the InChIKey of (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

The InChIKey is PWMQYPSWUSXJQT-ATVHPVEESA-N. The full InChI is InChI=1S/C24H20N4O2S3/c1-15(2)14-31-24-27-23(33-28-24)26-22(29)17(13-25)12-18-10-11-21(30-18)32-20-9-5-7-16-6-3-4-8-19(16)20/h3-12,15H,14H2,1-2H3,(H,26,27,28,29)/b17-12-.

What are the key properties of (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide?

(Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide has a molecular weight of 492.65 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 170918916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).