2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid

C29H29NO7S — CID 172539082

About 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid

2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid (PubChem CID 172539082) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid
• PubChem CID: 172539082
• Molecular Formula: C29H29NO7S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid
• SMILES: COc1cc(OC)cc(C(O)C(Cc2nc3c(C(=O)O)cc(OC)cc3s2)OC2Cc3ccccc3C2)c1
• InChI: InChI=1S/C29H29NO7S/c1-34-19-10-18(11-20(12-19)35-2)28(31)24(37-22-8-16-6-4-5-7-17(16)9-22)15-26-30-27-23(29(32)33)13-21(36-3)14-25(27)38-26/h4-7,10-14,22,24,28,31H,8-9,15H2,1-3H3,(H,32,33)
• InChIKey: MOVCJHDXOHCURF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid?

The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid (CID 172539082) is 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid is COc1cc(OC)cc(C(O)C(Cc2nc3c(C(=O)O)cc(OC)cc3s2)OC2Cc3ccccc3C2)c1.

What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid?

The InChIKey is MOVCJHDXOHCURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-34-19-10-18(11-20(12-19)35-2)28(31)24(37-22-8-16-6-4-5-7-17(16)9-22)15-26-30-27-23(29(32)33)13-21(36-3)14-25(27)38-26/h4-7,10-14,22,24,28,31H,8-9,15H2,1-3H3,(H,32,33).

What are the key properties of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid?

2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 535.62 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxyphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 172539082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).