2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid

C30H31NO7S — CID 172539075

About 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid

2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid (PubChem CID 172539075) has the molecular formula C30H31NO7S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
• PubChem CID: 172539075
• Molecular Formula: C30H31NO7S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid
• SMILES: COc1cc(C(O)C(Cc2nc3c(C(=O)O)ccc(OC)c3s2)OC2Cc3ccccc3C2)cc(OC)c1C
• InChI: InChI=1S/C30H31NO7S/c1-16-23(36-3)13-19(14-24(16)37-4)28(32)25(38-20-11-17-7-5-6-8-18(17)12-20)15-26-31-27-21(30(33)34)9-10-22(35-2)29(27)39-26/h5-10,13-14,20,25,28,32H,11-12,15H2,1-4H3,(H,33,34)
• InChIKey: QCCWTDGGTGKSGD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.16
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-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?

The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid (CID 172539075) is 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-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-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(O)C(Cc2nc3c(C(=O)O)ccc(OC)c3s2)OC2Cc3ccccc3C2)cc(OC)c1C.

What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?

The InChIKey is QCCWTDGGTGKSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7S/c1-16-23(36-3)13-19(14-24(16)37-4)28(32)25(38-20-11-17-7-5-6-8-18(17)12-20)15-26-31-27-21(30(33)34)9-10-22(35-2)29(27)39-26/h5-10,13-14,20,25,28,32H,11-12,15H2,1-4H3,(H,33,34).

What are the key properties of 2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid?

2-[2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 5.16, 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-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-7-methoxy-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 172539075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).