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

C16H15NO5S2 — CID 4817386

IUPACethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H15NO5S2/c1-2-20-15(19)6-11-7-23-16(17-11)24-8-12(18)10-3-4-13-14(5-10)22-9-21-13/h3-5,7H,2,6,8-9H2,1H3
InChIKeyLMRAEVCPFZWPHU-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.95
Rot. Bonds7

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

ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 4817386) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID4817386
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Nameethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H15NO5S2/c1-2-20-15(19)6-11-7-23-16(17-11)24-8-12(18)10-3-4-13-14(5-10)22-9-21-13/h3-5,7H,2,6,8-9H2,1H3
InChIKeyLMRAEVCPFZWPHU-UHFFFAOYSA-N
XLogP2.95
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581463
ethyl 2-[2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2480088
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-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
1-(1,3-benzodioxol-5-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737830
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667790
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 8590634
ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 4817386) is ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is LMRAEVCPFZWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-2-20-15(19)6-11-7-23-16(17-11)24-8-12(18)10-3-4-13-14(5-10)22-9-21-13/h3-5,7H,2,6,8-9H2,1H3.
What are the key properties of ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 365.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).