2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol

C31H34Cl2N2O4S — CID 123460942

About 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol

2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol (PubChem CID 123460942) has the molecular formula C31H34Cl2N2O4S and a molecular weight of 601.60 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol
• PubChem CID: 123460942
• Molecular Formula: C31H34Cl2N2O4S
• Molecular Weight: 601.60 g/mol
• Exact Mass: 600.16
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol
• SMILES: Cc1cc2nc(N3CCOC(C)(c4ccc(Cl)cc4)C3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)O
• InChI: InChI=1S/C31H34Cl2N2O4S/c1-18-16-23-27(25(19-6-10-21(32)11-7-19)24(18)26(28(36)37)39-30(2,3)4)40-29(34-23)35-14-15-38-31(5,17-35)20-8-12-22(33)13-9-20/h6-13,16,26,28,36-37H,14-15,17H2,1-5H3
• InChIKey: UUQPKRWWOYZRCD-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.60
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol (CID 123460942) is 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol is Cc1cc2nc(N3CCOC(C)(c4ccc(Cl)cc4)C3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

The InChIKey is UUQPKRWWOYZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O4S/c1-18-16-23-27(25(19-6-10-21(32)11-7-19)24(18)26(28(36)37)39-30(2,3)4)40-29(34-23)35-14-15-38-31(5,17-35)20-8-12-22(33)13-9-20/h6-13,16,26,28,36-37H,14-15,17H2,1-5H3.

What are the key properties of 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol?

2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol has a molecular weight of 601.60 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethane-1,1-diol is sourced from PubChem (CID 123460942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).