2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid

C26H19ClN4O5S — CID 71265873

IUPAC2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2nsnc12)c1ccccc1Cl
InChIInChI=1S/C26H19ClN4O5S/c1-14(17-4-2-3-5-20(17)27)35-26(34)29-21-13-28-36-25(21)19-11-10-18(23-24(19)31-37-30-23)16-8-6-15(7-9-16)12-22(32)33/h2-11,13-14H,12H2,1H3,(H,29,34)(H,32,33)
InChIKeyCOASIQPJPJALAY-UHFFFAOYSA-N
MW534.98 g/mol
LogP6.60
Rot. Bonds7

About 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid (PubChem CID 71265873) has the molecular formula C26H19ClN4O5S and a molecular weight of 534.98 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
PubChem CID71265873
Molecular FormulaC26H19ClN4O5S
Molecular Weight534.98 g/mol
Exact Mass534.08
IUPAC Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2nsnc12)c1ccccc1Cl
InChIInChI=1S/C26H19ClN4O5S/c1-14(17-4-2-3-5-20(17)27)35-26(34)29-21-13-28-36-25(21)19-11-10-18(23-24(19)31-37-30-23)16-8-6-15(7-9-16)12-22(32)33/h2-11,13-14H,12H2,1H3,(H,29,34)(H,32,33)
InChIKeyCOASIQPJPJALAY-UHFFFAOYSA-N
XLogP6.60
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.98
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid (CID 71265873) is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2nsnc12)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid?
The InChIKey is COASIQPJPJALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O5S/c1-14(17-4-2-3-5-20(17)27)35-26(34)29-21-13-28-36-25(21)19-11-10-18(23-24(19)31-37-30-23)16-8-6-15(7-9-16)12-22(32)33/h2-11,13-14H,12H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid has a molecular weight of 534.98 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]acetic acid is sourced from PubChem (CID 71265873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).