N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C29H31N3O3S2 — CID 18813022

About N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 18813022) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 18813022
• Molecular Formula: C29H31N3O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
• SMILES: CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2Cc2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H31N3O3S2/c1-3-35-26-14-12-25(13-15-26)30-29-32(20-23-8-6-22(2)7-9-23)28(21-36-29)24-10-16-27(17-11-24)37(33,34)31-18-4-5-19-31/h6-17,21H,3-5,18-20H2,1-2H3/b30-29-
• InChIKey: HPHUVGUMIZXMGH-FLWNBWAVSA-N
• XLogP: 5.99
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 18813022) is N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2Cc2ccc(C)cc2)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

The InChIKey is HPHUVGUMIZXMGH-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-3-35-26-14-12-25(13-15-26)30-29-32(20-23-8-6-22(2)7-9-23)28(21-36-29)24-10-16-27(17-11-24)37(33,34)31-18-4-5-19-31/h6-17,21H,3-5,18-20H2,1-2H3/b30-29-.

What are the key properties of N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?

N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 533.72 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18813022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).