2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H29ClN4O4S — CID 123406378

About 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123406378) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123406378
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccnc(N4CCOCC4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H29ClN4O4S/c1-16-15-20-24(38-25(31-20)19-9-10-30-27(32-19)33-11-13-36-14-12-33)22(17-5-7-18(29)8-6-17)21(16)23(26(34)35)37-28(2,3)4/h5-10,15,23H,11-14H2,1-4H3,(H,34,35)
• InChIKey: HYFRNJWELRKORB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123406378) is 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(N4CCOCC4)n3)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HYFRNJWELRKORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-16-15-20-24(38-25(31-20)19-9-10-30-27(32-19)33-11-13-36-14-12-33)22(17-5-7-18(29)8-6-17)21(16)23(26(34)35)37-28(2,3)4/h5-10,15,23H,11-14H2,1-4H3,(H,34,35).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 553.08 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-(2-morpholin-4-ylpyrimidin-4-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123406378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).