2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid

C28H33NO6S — CID 170667695

About 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid

2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid (PubChem CID 170667695) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid
• PubChem CID: 170667695
• Molecular Formula: C28H33NO6S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid
• SMILES: COc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)cc(C4CC4)cc3s2)OC2CCCC2)cc(OC)c1C
• InChI: InChI=1S/C28H33NO6S/c1-15-21(33-2)11-18(12-22(15)34-3)27(30)23(35-19-6-4-5-7-19)14-25-29-26-20(28(31)32)10-17(16-8-9-16)13-24(26)36-25/h10-13,16,19,23,27,30H,4-9,14H2,1-3H3,(H,31,32)/t23-,27+/m0/s1
• InChIKey: ARTXESOTOIIIGX-WNCULLNHSA-N
• XLogP: 5.80
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid?

The IUPAC name of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid (CID 170667695) is 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid?

The canonical SMILES for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid is COc1cc([C@@H](O)[C@H](Cc2nc3c(C(=O)O)cc(C4CC4)cc3s2)OC2CCCC2)cc(OC)c1C.

What is the InChIKey of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid?

The InChIKey is ARTXESOTOIIIGX-WNCULLNHSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-15-21(33-2)11-18(12-22(15)34-3)27(30)23(35-19-6-4-5-7-19)14-25-29-26-20(28(31)32)10-17(16-8-9-16)13-24(26)36-25/h10-13,16,19,23,27,30H,4-9,14H2,1-3H3,(H,31,32)/t23-,27+/m0/s1.

What are the key properties of 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid?

2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 511.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-cyclopropyl-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 170667695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).