2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid

C21H14ClNO4S — CID 142716014

IUPAC2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C21H14ClNO4S/c22-15-5-7-16(8-6-15)28(26)17-9-10-18-19(12-17)27-21(23-18)14-3-1-13(2-4-14)11-20(24)25/h1-10,12H,11H2,(H,24,25)
InChIKeyICWMAOKNWKOMBQ-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.94
Rot. Bonds5

About 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid

2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid (PubChem CID 142716014) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid
PubChem CID142716014
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Name2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C21H14ClNO4S/c22-15-5-7-16(8-6-15)28(26)17-9-10-18-19(12-17)27-21(23-18)14-3-1-13(2-4-14)11-20(24)25/h1-10,12H,11H2,(H,24,25)
InChIKeyICWMAOKNWKOMBQ-UHFFFAOYSA-N
XLogP4.94
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate
CID 142715967
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
N-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-(4-methoxyphenyl)acetamide
CID 7326619
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
5-(4-chlorophenyl)-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 17078844
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenol
CID 142716097
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one
CID 58778344

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid (CID 142716014) is 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid?
The InChIKey is ICWMAOKNWKOMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c22-15-5-7-16(8-6-15)28(26)17-9-10-18-19(12-17)27-21(23-18)14-3-1-13(2-4-14)11-20(24)25/h1-10,12H,11H2,(H,24,25).
What are the key properties of 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid?
2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid has a molecular weight of 411.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 142716014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).