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

C23H18ClNO4S — CID 142715967

IUPACethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-2-28-22(26)13-15-3-5-16(6-4-15)23-25-20-12-11-19(14-21(20)29-23)30(27)18-9-7-17(24)8-10-18/h3-12,14H,2,13H2,1H3
InChIKeyHDKNOIDXBBBZOJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.42
Rot. Bonds6

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

ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate (PubChem CID 142715967) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate
PubChem CID142715967
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Nameethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-2-28-22(26)13-15-3-5-16(6-4-15)23-25-20-12-11-19(14-21(20)29-23)30(27)18-9-7-17(24)8-10-18/h3-12,14H,2,13H2,1H3
InChIKeyHDKNOIDXBBBZOJ-UHFFFAOYSA-N
XLogP5.42
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate (CID 142715967) is ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc3ccc(S(=O)c4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate?
The InChIKey is HDKNOIDXBBBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-2-28-22(26)13-15-3-5-16(6-4-15)23-25-20-12-11-19(14-21(20)29-23)30(27)18-9-7-17(24)8-10-18/h3-12,14H,2,13H2,1H3.
What are the key properties of ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate?
ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate has a molecular weight of 439.92 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate is sourced from PubChem (CID 142715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).