2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C28H27N3O5S — CID 71696247

IUPAC2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc6c(c5)OCO6)nc4s3)cc2)CC1
InChIInChI=1S/C28H27N3O5S/c32-26(33)12-17-1-4-19(5-2-17)20-6-8-21(9-7-20)25-15-31-14-22(30-28(31)37-25)27(34)29-13-18-3-10-23-24(11-18)36-16-35-23/h3,6-11,14-15,17,19H,1-2,4-5,12-13,16H2,(H,29,34)(H,32,33)
InChIKeyQBHDWSMJRWUZQL-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696247) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696247
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc6c(c5)OCO6)nc4s3)cc2)CC1
InChIInChI=1S/C28H27N3O5S/c32-26(33)12-17-1-4-19(5-2-17)20-6-8-21(9-7-20)25-15-31-14-22(30-28(31)37-25)27(34)29-13-18-3-10-23-24(11-18)36-16-35-23/h3,6-11,14-15,17,19H,1-2,4-5,12-13,16H2,(H,29,34)(H,32,33)
InChIKeyQBHDWSMJRWUZQL-UHFFFAOYSA-N
XLogP5.47
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696247) is 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5ccc6c(c5)OCO6)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is QBHDWSMJRWUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c32-26(33)12-17-1-4-19(5-2-17)20-6-8-21(9-7-20)25-15-31-14-22(30-28(31)37-25)27(34)29-13-18-3-10-23-24(11-18)36-16-35-23/h3,6-11,14-15,17,19H,1-2,4-5,12-13,16H2,(H,29,34)(H,32,33).
What are the key properties of 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 517.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(1,3-benzodioxol-5-ylmethylcarbamoyl)imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).