phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate

C18H13NO4S — CID 2821640

IUPACphenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
InChIKeyHEKHUTSUFJPTQY-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.87
Rot. Bonds3

About phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate

phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 2821640) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID2821640
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Namephenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
InChIKeyHEKHUTSUFJPTQY-UHFFFAOYSA-N
XLogP3.87
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(4-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 2744008
1-[2-(Phenoxymethyl)-4-thiazolyl]ethanone
CID 2744803
[2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3-thiazol-4-yl](thiophen-2-ylsulfanyl)methanone
CID 2821595
2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylic acid
CID 2821593
4-{[2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3-thiazol-4-yl]carbonyl}morpholine
CID 2821632
[2-Hydroxy-3-sulfanyl-1-(sulfanylmethyl)propyl] 2-(2,3-dihydro-1,4-benzodioxin-3-yl)thiazole-4-carboxylate
CID 493392
3-Sulfanylpropyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)thiazole-4-carboxylate
CID 493394
(2-Hydroxy-3-sulfanyl-propyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)thiazole-4-carboxylate
CID 493395
2-(Phenoxymethyl)thiazole-4-carbaldehyde
CID 28287671
Ethyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate
CID 2779120
2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 2821634
(4-Chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
CID 2821639

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (CID 2821640) is phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is HEKHUTSUFJPTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2.
What are the key properties of phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2821640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).