(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C22H20ClNO5S — CID 55304620

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C22H20ClNO5S/c1-13-19(14(2)29-24-13)11-30-20-6-4-3-5-18(20)22(25)27-10-16-8-17(23)7-15-9-26-12-28-21(15)16/h3-8H,9-12H2,1-2H3
InChIKeyFZPQZBLNZPZNRB-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.46
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 55304620) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID55304620
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C22H20ClNO5S/c1-13-19(14(2)29-24-13)11-30-20-6-4-3-5-18(20)22(25)27-10-16-8-17(23)7-15-9-26-12-28-21(15)16/h3-8H,9-12H2,1-2H3
InChIKeyFZPQZBLNZPZNRB-UHFFFAOYSA-N
XLogP5.46
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(2-naphthalen-2-yl-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 18079661
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974299
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420743
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 55304620) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is FZPQZBLNZPZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-13-19(14(2)29-24-13)11-30-20-6-4-3-5-18(20)22(25)27-10-16-8-17(23)7-15-9-26-12-28-21(15)16/h3-8H,9-12H2,1-2H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 445.92 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 55304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).