N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C24H31Cl2N3O2S2 — CID 71494076

About N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 71494076) has the molecular formula C24H31Cl2N3O2S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
• PubChem CID: 71494076
• Molecular Formula: C24H31Cl2N3O2S2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 527.12
• IUPAC Name: N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)cc1C.Cl.Cl
• InChI: InChI=1S/C24H29N3O2S2.2ClH/c1-6-27(5)16-25-23-12-18(3)20(11-19(23)4)13-24-26-21(14-30-24)15-31(28,29)22-9-7-17(2)8-10-22;;/h7-12,14,16H,6,13,15H2,1-5H3;2*1H/b25-16+
• InChIKey: MAHPIOVOUUTOMA-BYEGLACWSA-N
• XLogP: 6.09
• TPSA: 62.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The IUPAC name of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 71494076) is N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The canonical SMILES for N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)cc1C.Cl.Cl.

What is the InChIKey of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

The InChIKey is MAHPIOVOUUTOMA-BYEGLACWSA-N. The full InChI is InChI=1S/C24H29N3O2S2.2ClH/c1-6-27(5)16-25-23-12-18(3)20(11-19(23)4)13-24-26-21(14-30-24)15-31(28,29)22-9-7-17(2)8-10-22;;/h7-12,14,16H,6,13,15H2,1-5H3;2*1H/b25-16+;;.

What are the key properties of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?

N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 528.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 71494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).