2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

C₂₀H₁₉N₅S₂ — CID 155551614

About 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155551614) has the molecular formula C₂₀H₁₉N₅S₂ and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

• Compound Name: 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
• PubChem CID: 155551614
• Molecular Formula: C₂₀H₁₉N₅S₂
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.11
• IUPAC Name: 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
• SMILES: C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C
• InChI: InChI=1S/C20H19N5S2/c1-12-4-10-17(26-12)11-7-15-5-8-16(9-6-15)19-23-13(2)18(27-19)14(3)24-25-20(21)22/h4-6,8-10H,1-3H3,(H4,21,22,25)/b24-14+
• InChIKey: ZPOANNKZDZKJHR-ZVHZXABRSA-N
• XLogP: 3.89
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?

The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155551614) is 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?

The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C.

What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?

The InChIKey is ZPOANNKZDZKJHR-ZVHZXABRSA-N. The full InChI is InChI=1S/C20H19N5S2/c1-12-4-10-17(26-12)11-7-15-5-8-16(9-6-15)19-23-13(2)18(27-19)14(3)24-25-20(21)22/h4-6,8-10H,1-3H3,(H4,21,22,25)/b24-14+.

What are the key properties of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?

2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155551614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155551614 — identifiers, structure, computed properties (public domain)

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