N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C28H29N3O2S — CID 168578134

About N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578134) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168578134
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C28H29N3O2S/c1-19(2)24-12-10-20(3)14-27(24)33-17-23-15-21(11-13-26(23)32-4)16-29-31-28-30-25(18-34-28)22-8-6-5-7-9-22/h5-16,18-19H,17H2,1-4H3,(H,30,31)
• InChIKey: XQJDJNZBYDCTQI-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578134) is N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1COc1cc(C)ccc1C(C)C.

What is the InChIKey of N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is XQJDJNZBYDCTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19(2)24-12-10-20(3)14-27(24)33-17-23-15-21(11-13-26(23)32-4)16-29-31-28-30-25(18-34-28)22-8-6-5-7-9-22/h5-16,18-19H,17H2,1-4H3,(H,30,31).

What are the key properties of N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 471.63 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).