benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium

C29H32N3OS+ — CID 102051063

About benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium

benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium (PubChem CID 102051063) has the molecular formula C29H32N3OS+ and a molecular weight of 470.66 g/mol. Its IUPAC name is benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium.

Molecular Properties

• Compound Name: benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium
• PubChem CID: 102051063
• Molecular Formula: C29H32N3OS+
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.23
• IUPAC Name: benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium
• SMILES: Cc1ccc(-n2c(-c3ccccc3)cs/c2=N\[C@@H](CC(C)C)/C(O)=[NH+]/Cc2ccccc2)cc1
• InChI: InChI=1S/C29H31N3OS/c1-21(2)18-26(28(33)30-19-23-10-6-4-7-11-23)31-29-32(25-16-14-22(3)15-17-25)27(20-34-29)24-12-8-5-9-13-24/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,33)/p+1/b31-29-/t26-/m0/s1
• InChIKey: HSHYOCCMMUJICU-NFMXCSJRSA-O
• XLogP: 5.07
• TPSA: 51.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?

The IUPAC name of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium (CID 102051063) is benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium.

What is the SMILES notation for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?

The canonical SMILES for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium is Cc1ccc(-n2c(-c3ccccc3)cs/c2=N\[C@@H](CC(C)C)/C(O)=[NH+]/Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?

The InChIKey is HSHYOCCMMUJICU-NFMXCSJRSA-O. The full InChI is InChI=1S/C29H31N3OS/c1-21(2)18-26(28(33)30-19-23-10-6-4-7-11-23)31-29-32(25-16-14-22(3)15-17-25)27(20-34-29)24-12-8-5-9-13-24/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,33)/p+1/b31-29-/t26-/m0/s1.

What are the key properties of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?

benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium has a molecular weight of 470.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium is sourced from PubChem (CID 102051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).