2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid

C22H24N2O3S — CID 66940530

IUPAC2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc3nsnc3c2)c(OCC2CC2)c1
InChIInChI=1S/C22H24N2O3S/c1-13(2)9-18(22(25)26)16-5-7-17(21(11-16)27-12-14-3-4-14)15-6-8-19-20(10-15)24-28-23-19/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyFVHRVLDJTUHHTE-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.36
Rot. Bonds8

About 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid

2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid (PubChem CID 66940530) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid
PubChem CID66940530
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc3nsnc3c2)c(OCC2CC2)c1
InChIInChI=1S/C22H24N2O3S/c1-13(2)9-18(22(25)26)16-5-7-17(21(11-16)27-12-14-3-4-14)15-6-8-19-20(10-15)24-28-23-19/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyFVHRVLDJTUHHTE-UHFFFAOYSA-N
XLogP5.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid (CID 66940530) is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1ccc(-c2ccc3nsnc3c2)c(OCC2CC2)c1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid?
The InChIKey is FVHRVLDJTUHHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-13(2)9-18(22(25)26)16-5-7-17(21(11-16)27-12-14-3-4-14)15-6-8-19-20(10-15)24-28-23-19/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid?
2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid has a molecular weight of 396.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(cyclopropylmethoxy)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).