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

C14H13NO4S — CID 2779120

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
InChIKeyBSHNUKBUTVBBHI-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.83
Rot. Bonds3

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

ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 2779120) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID2779120
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
InChIKeyBSHNUKBUTVBBHI-UHFFFAOYSA-N
XLogP2.83
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2821679
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
Phenyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-4-carboxylate
CID 2821640
[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-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(3-sulfanylpropyl)thiazole-4-carboxamide
CID 493396
2-(Phenoxymethyl)thiazole-4-carbaldehyde
CID 28287671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (CID 2779120) is ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is BSHNUKBUTVBBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2779120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).