bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate

C52H48Cl2N4O10S5 — CID 10653794

About bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate

bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate (PubChem CID 10653794) has the molecular formula C52H48Cl2N4O10S5 and a molecular weight of 1120.21 g/mol. Its IUPAC name is bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate.

Molecular Properties

• Compound Name: bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate
• PubChem CID: 10653794
• Molecular Formula: C52H48Cl2N4O10S5
• Molecular Weight: 1120.21 g/mol
• Exact Mass: 1118.14
• IUPAC Name: bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate
• SMILES: CCSC1=[N+](c2ccc(OC)cc2)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)S1.CCSC1=[N+](c2ccc(OC)cc2)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)S1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C26H23ClN2O3S2.H2O4S/c2*1-3-33-26-29(20-13-15-21(32-2)16-14-20)25(31)22(28-24(30)18-7-5-4-6-8-18)23(34-26)17-9-11-19(27)12-10-17;1-5(2,3)4/h2*4-16,22-23H,3H2,1-2H3;(H2,1,2,3,4)/t2*22-,23+;/m00./s1
• InChIKey: URFWJYOHQDAKPP-WOJNTMLLSA-N
• XLogP: 10.49
• TPSA: 197.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.21
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate?

The IUPAC name of bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate (CID 10653794) is bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate.

What is the SMILES notation for bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate?

The canonical SMILES for bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate is CCSC1=[N+](c2ccc(OC)cc2)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)S1.CCSC1=[N+](c2ccc(OC)cc2)C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)S1.O=S(=O)([O-])[O-].

What is the InChIKey of bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate?

The InChIKey is URFWJYOHQDAKPP-WOJNTMLLSA-N. The full InChI is InChI=1S/2C26H23ClN2O3S2.H2O4S/c2*1-3-33-26-29(20-13-15-21(32-2)16-14-20)25(31)22(28-24(30)18-7-5-4-6-8-18)23(34-26)17-9-11-19(27)12-10-17;1-5(2,3)4/h2*4-16,22-23H,3H2,1-2H3;(H2,1,2,3,4)/t2*22-,23+;/m00./s1.

What are the key properties of bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate?

bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate has a molecular weight of 1120.21 g/mol, XLogP of 10.49, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate is sourced from PubChem (CID 10653794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).