2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H27NO5S — CID 58700765

About 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 58700765) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 58700765
• Molecular Formula: C25H27NO5S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1OC
• InChI: InChI=1S/C25H27NO5S/c1-15-21(26-25(32-15)18-6-9-22(29-2)23(13-18)30-3)10-11-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H,27,28)/t17-/m0/s1
• InChIKey: JNLFVOWUOIVHQM-KRWDZBQOSA-N
• XLogP: 5.26
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 58700765) is 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1OC.

What is the InChIKey of 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is JNLFVOWUOIVHQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-15-21(26-25(32-15)18-6-9-22(29-2)23(13-18)30-3)10-11-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,17H,4-5,10-11,14H2,1-3H3,(H,27,28)/t17-/m0/s1.

What are the key properties of 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 453.56 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[2-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 58700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).