6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid

C27H33NO6S — CID 167035741

IUPAC6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(C4CC4)cc3s2)OCC(C)C)cc(OC)c1C
InChIInChI=1S/C27H33NO6S/c1-14(2)13-34-22(26(29)18-9-20(32-4)15(3)21(10-18)33-5)12-24-28-25-19(27(30)31)8-17(16-6-7-16)11-23(25)35-24/h8-11,14,16,22,26,29H,6-7,12-13H2,1-5H3,(H,30,31)
InChIKeyZCFHMCUTXLOZTP-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.51
Rot. Bonds11

About 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid

6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 167035741) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid
PubChem CID167035741
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Name6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid
SMILESCOc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(C4CC4)cc3s2)OCC(C)C)cc(OC)c1C
InChIInChI=1S/C27H33NO6S/c1-14(2)13-34-22(26(29)18-9-20(32-4)15(3)21(10-18)33-5)12-24-28-25-19(27(30)31)8-17(16-6-7-16)11-23(25)35-24/h8-11,14,16,22,26,29H,6-7,12-13H2,1-5H3,(H,30,31)
InChIKeyZCFHMCUTXLOZTP-UHFFFAOYSA-N
XLogP5.51
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid (CID 167035741) is 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid is COc1cc(C(O)C(Cc2nc3c(C(=O)O)cc(C4CC4)cc3s2)OCC(C)C)cc(OC)c1C.
What is the InChIKey of 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is ZCFHMCUTXLOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-14(2)13-34-22(26(29)18-9-20(32-4)15(3)21(10-18)33-5)12-24-28-25-19(27(30)31)8-17(16-6-7-16)11-23(25)35-24/h8-11,14,16,22,26,29H,6-7,12-13H2,1-5H3,(H,30,31).
What are the key properties of 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid?
6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 499.63 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-2-(2-methylpropoxy)propyl]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 167035741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).