(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H30N2O4S — CID 118648437

About (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648437) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648437
• Molecular Formula: C27H30N2O4S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.19
• IUPAC Name: (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cncs2)C3)cc1
• InChI: InChI=1S/C27H30N2O4S/c1-15-7-9-18(10-8-15)22-16(2)19-12-29(25(30)21-11-28-14-34-21)13-20(19)17(3)23(22)24(26(31)32)33-27(4,5)6/h7-11,14,24H,12-13H2,1-6H3,(H,31,32)/t24-/m0/s1
• InChIKey: NYYVKFYNWNPVQC-DEOSSOPVSA-N
• XLogP: 5.83
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648437) is (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2cncs2)C3)cc1.

What is the InChIKey of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NYYVKFYNWNPVQC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-15-7-9-18(10-8-15)22-16(2)19-12-29(25(30)21-11-28-14-34-21)13-20(19)17(3)23(22)24(26(31)32)33-27(4,5)6/h7-11,14,24H,12-13H2,1-6H3,(H,31,32)/t24-/m0/s1.

What are the key properties of (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).