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

C29H35NO7S — CID 167035798

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

2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167035798) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid
• PubChem CID: 167035798
• Molecular Formula: C29H35NO7S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid
• SMILES: COc1cc(C(=O)O)c2nc(CC(OC3CCCC3)(C3CC3)[C@H](O)c3cc(OC)c(C)c(OC)c3)sc2c1
• InChI: InChI=1S/C29H35NO7S/c1-16-22(35-3)11-17(12-23(16)36-4)27(31)29(18-9-10-18,37-19-7-5-6-8-19)15-25-30-26-21(28(32)33)13-20(34-2)14-24(26)38-25/h11-14,18-19,27,31H,5-10,15H2,1-4H3,(H,32,33)/t27-,29?/m1/s1
• InChIKey: ABJZUGIDBJFCQV-SCBLGKRXSA-N
• XLogP: 5.71
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid (CID 167035798) is 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(=O)O)c2nc(CC(OC3CCCC3)(C3CC3)[C@H](O)c3cc(OC)c(C)c(OC)c3)sc2c1.

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

The InChIKey is ABJZUGIDBJFCQV-SCBLGKRXSA-N. The full InChI is InChI=1S/C29H35NO7S/c1-16-22(35-3)11-17(12-23(16)36-4)27(31)29(18-9-10-18,37-19-7-5-6-8-19)15-25-30-26-21(28(32)33)13-20(34-2)14-24(26)38-25/h11-14,18-19,27,31H,5-10,15H2,1-4H3,(H,32,33)/t27-,29?/m1/s1.

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

2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 541.67 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-2-cyclopentyloxy-2-cyclopropyl-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167035798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).