ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate

C14H14N2O4S — CID 84564759

IUPACethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N2O4S/c1-2-18-13(17)6-10-7-21-14(16-10)15-9-3-4-11-12(5-9)20-8-19-11/h3-5,7H,2,6,8H2,1H3,(H,15,16)
InChIKeyFDHRSTASAAYAHS-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 84564759) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
PubChem CID84564759
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Nameethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N2O4S/c1-2-18-13(17)6-10-7-21-14(16-10)15-9-3-4-11-12(5-9)20-8-19-11/h3-5,7H,2,6,8H2,1H3,(H,15,16)
InChIKeyFDHRSTASAAYAHS-UHFFFAOYSA-N
XLogP2.72
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455208
ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
CID 107806769
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413
ethyl 2-[2-(4-propylanilino)-1,3-thiazol-4-yl]acetate
CID 80574423
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
ethyl 2-[2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 22199720
ethyl 2-[2-[(2-methylpyrazol-3-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate (CID 84564759) is ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is FDHRSTASAAYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-2-18-13(17)6-10-7-21-14(16-10)15-9-3-4-11-12(5-9)20-8-19-11/h3-5,7H,2,6,8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 306.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 84564759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).