2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H16N2O4S — CID 127033232

IUPAC2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3nnc(-c4ccccc4)s3)ccc21
InChIInChI=1S/C19H16N2O4S/c22-18(23)8-13-10-25-16-9-14(6-7-15(13)16)24-11-17-20-21-19(26-17)12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,22,23)
InChIKeyLPNYZFQHRPMOEJ-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.73
Rot. Bonds6

About 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127033232) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127033232
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3nnc(-c4ccccc4)s3)ccc21
InChIInChI=1S/C19H16N2O4S/c22-18(23)8-13-10-25-16-9-14(6-7-15(13)16)24-11-17-20-21-19(26-17)12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,22,23)
InChIKeyLPNYZFQHRPMOEJ-UHFFFAOYSA-N
XLogP3.73
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127033232) is 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3nnc(-c4ccccc4)s3)ccc21.
What is the InChIKey of 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is LPNYZFQHRPMOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-18(23)8-13-10-25-16-9-14(6-7-15(13)16)24-11-17-20-21-19(26-17)12-4-2-1-3-5-12/h1-7,9,13H,8,10-11H2,(H,22,23).
What are the key properties of 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127033232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).