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

C28H25ClN2O4S — CID 86700273

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86700273) has the molecular formula C28H25ClN2O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86700273
• Molecular Formula: C28H25ClN2O4S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.12
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)CC(=O)N4)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H25ClN2O4S/c1-14-11-20-25(36-26(31-20)16-7-10-19-17(12-16)13-21(32)30-19)23(15-5-8-18(29)9-6-15)22(14)24(27(33)34)35-28(2,3)4/h5-12,24H,13H2,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1
• InChIKey: IWIAJVAJEWIUHA-DEOSSOPVSA-N
• XLogP: 7.03
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86700273) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccc4c(c3)CC(=O)N4)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is IWIAJVAJEWIUHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25ClN2O4S/c1-14-11-20-25(36-26(31-20)16-7-10-19-17(12-16)13-21(32)30-19)23(15-5-8-18(29)9-6-15)22(14)24(27(33)34)35-28(2,3)4/h5-12,24H,13H2,1-4H3,(H,30,32)(H,33,34)/t24-/m0/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.04 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86700273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).