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

C27H34N2O6S — CID 170266695

IUPAC2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(N(C)C)cc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H34N2O6S/c1-15-20(33-4)10-16(11-21(15)34-5)26(30)22(35-18-8-6-7-9-18)14-24-28-25-19(27(31)32)12-17(29(2)3)13-23(25)36-24/h10-13,18,22,26,30H,6-9,14H2,1-5H3,(H,31,32)
InChIKeyBUHPPTZGBHHNHH-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.99
Rot. Bonds10

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

2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid (PubChem CID 170266695) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid
PubChem CID170266695
Molecular FormulaC27H34N2O6S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(N(C)C)cc3s2)OC2CCCC2)cc(OC)c1C
InChIInChI=1S/C27H34N2O6S/c1-15-20(33-4)10-16(11-21(15)34-5)26(30)22(35-18-8-6-7-9-18)14-24-28-25-19(27(31)32)12-17(29(2)3)13-23(25)36-24/h10-13,18,22,26,30H,6-9,14H2,1-5H3,(H,31,32)
InChIKeyBUHPPTZGBHHNHH-UHFFFAOYSA-N
XLogP4.99
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid (CID 170266695) is 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(N(C)C)cc3s2)OC2CCCC2)cc(OC)c1C.
What is the InChIKey of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is BUHPPTZGBHHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-15-20(33-4)10-16(11-21(15)34-5)26(30)22(35-18-8-6-7-9-18)14-24-28-25-19(27(31)32)12-17(29(2)3)13-23(25)36-24/h10-13,18,22,26,30H,6-9,14H2,1-5H3,(H,31,32).
What are the key properties of 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid?
2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 514.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-6-(dimethylamino)-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 170266695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).