(2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H34ClN3O3S — CID 150219565

About (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 150219565) has the molecular formula C34H34ClN3O3S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 150219565
• Molecular Formula: C34H34ClN3O3S
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCN(C)c1ccc(-c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccn2)cc1
• InChI: InChI=1S/C34H34ClN3O3S/c1-7-38(6)25-14-10-21(11-15-25)26-19-23(16-17-36-26)32-37-27-18-20(2)28(30(33(39)40)41-34(3,4)5)29(31(27)42-32)22-8-12-24(35)13-9-22/h8-19,30H,7H2,1-6H3,(H,39,40)/t30-/m0/s1
• InChIKey: FTEOCNWPELXJPM-PMERELPUSA-N
• XLogP: 9.05
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 150219565) is (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCN(C)c1ccc(-c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccn2)cc1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FTEOCNWPELXJPM-PMERELPUSA-N. The full InChI is InChI=1S/C34H34ClN3O3S/c1-7-38(6)25-14-10-21(11-15-25)26-19-23(16-17-36-26)32-37-27-18-20(2)28(30(33(39)40)41-34(3,4)5)29(31(27)42-32)22-8-12-24(35)13-9-22/h8-19,30H,7H2,1-6H3,(H,39,40)/t30-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 600.18 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[2-[4-[ethyl(methyl)amino]phenyl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 150219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).