(Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide

C27H25N5O2S2 — CID 170913358

About (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide

(Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide (PubChem CID 170913358) has the molecular formula C27H25N5O2S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide
• PubChem CID: 170913358
• Molecular Formula: C27H25N5O2S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.14
• IUPAC Name: (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide
• SMILES: Cc1cccc(OCCCn2cccc2/C=C(/C#N)C(=O)Nc2nc(SCc3ccccc3)ns2)c1
• InChI: InChI=1S/C27H25N5O2S2/c1-20-8-5-12-24(16-20)34-15-7-14-32-13-6-11-23(32)17-22(18-28)25(33)29-26-30-27(31-36-26)35-19-21-9-3-2-4-10-21/h2-6,8-13,16-17H,7,14-15,19H2,1H3,(H,29,30,31,33)/b22-17-
• InChIKey: BAEUYDIDKJGIJM-XLNRJJMWSA-N
• XLogP: 5.96
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide (CID 170913358) is (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide is Cc1cccc(OCCCn2cccc2/C=C(/C#N)C(=O)Nc2nc(SCc3ccccc3)ns2)c1.

What is the InChIKey of (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide?

The InChIKey is BAEUYDIDKJGIJM-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H25N5O2S2/c1-20-8-5-12-24(16-20)34-15-7-14-32-13-6-11-23(32)17-22(18-28)25(33)29-26-30-27(31-36-26)35-19-21-9-3-2-4-10-21/h2-6,8-13,16-17H,7,14-15,19H2,1H3,(H,29,30,31,33)/b22-17-.

What are the key properties of (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide?

(Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 515.66 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 170913358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).