2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride

C28H30ClN3O2S2 — CID 18319709

About 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride

2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride (PubChem CID 18319709) has the molecular formula C28H30ClN3O2S2 and a molecular weight of 540.15 g/mol. Its IUPAC name is 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride
• PubChem CID: 18319709
• Molecular Formula: C28H30ClN3O2S2
• Molecular Weight: 540.15 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride
• SMILES: Cl.O=C(Cc1csc(=S)n1Cc1ccccc1)Nc1ccc(CCNCC(O)c2ccccc2)cc1
• InChI: InChI=1S/C28H29N3O2S2.ClH/c32-26(23-9-5-2-6-10-23)18-29-16-15-21-11-13-24(14-12-21)30-27(33)17-25-20-35-28(34)31(25)19-22-7-3-1-4-8-22;/h1-14,20,26,29,32H,15-19H2,(H,30,33);1H
• InChIKey: IZACAEWKOXZRCB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride?

The IUPAC name of 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride (CID 18319709) is 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride.

What is the SMILES notation for 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride?

The canonical SMILES for 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride is Cl.O=C(Cc1csc(=S)n1Cc1ccccc1)Nc1ccc(CCNCC(O)c2ccccc2)cc1.

What is the InChIKey of 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride?

The InChIKey is IZACAEWKOXZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2.ClH/c32-26(23-9-5-2-6-10-23)18-29-16-15-21-11-13-24(14-12-21)30-27(33)17-25-20-35-28(34)31(25)19-22-7-3-1-4-8-22;/h1-14,20,26,29,32H,15-19H2,(H,30,33);1H.

What are the key properties of 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride?

2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride has a molecular weight of 540.15 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-2-sulfanylidene-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 18319709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).