methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H24Cl2N2O3S — CID 86699808

About methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86699808) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 86699808
• Molecular Formula: C26H24Cl2N2O3S
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.09
• IUPAC Name: methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(Cl)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H24Cl2N2O3S/c1-14-12-18-23(34-24(30-18)16-10-11-29-19(28)13-16)21(15-6-8-17(27)9-7-15)20(14)22(25(31)32-5)33-26(2,3)4/h6-13,22H,1-5H3/t22-/m0/s1
• InChIKey: VOPNLYAOUGOEOK-QFIPXVFZSA-N
• XLogP: 7.67
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86699808) is methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(Cl)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VOPNLYAOUGOEOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-14-12-18-23(34-24(30-18)16-10-11-29-19(28)13-16)21(15-6-8-17(27)9-7-15)20(14)22(25(31)32-5)33-26(2,3)4/h6-13,22H,1-5H3/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 515.46 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[7-(4-chlorophenyl)-2-(2-chloro-4-pyridinyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86699808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).