ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C18H19NO5S2 — CID 8581463

IUPACethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H19NO5S2/c1-2-22-17(21)9-13-10-25-18(19-13)26-11-14(20)12-4-5-15-16(8-12)24-7-3-6-23-15/h4-5,8,10H,2-3,6-7,9,11H2,1H3
InChIKeyVTDZCOOPUIFOMA-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.38
Rot. Bonds7

About ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8581463) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8581463
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Nameethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C18H19NO5S2/c1-2-22-17(21)9-13-10-25-18(19-13)26-11-14(20)12-4-5-15-16(8-12)24-7-3-6-23-15/h4-5,8,10H,2-3,6-7,9,11H2,1H3
InChIKeyVTDZCOOPUIFOMA-UHFFFAOYSA-N
XLogP3.38
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 11905360
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-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8581463) is ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is VTDZCOOPUIFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-2-22-17(21)9-13-10-25-18(19-13)26-11-14(20)12-4-5-15-16(8-12)24-7-3-6-23-15/h4-5,8,10H,2-3,6-7,9,11H2,1H3.
What are the key properties of ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 393.49 g/mol, XLogP of 3.38, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8581463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).