ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

C16H16N2O6S2 — CID 2553347

IUPACethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIInChI=1S/C16H16N2O6S2/c1-2-23-14(19)5-12-8-26-16(17-12)25-7-11-4-13(18(20)21)3-10-6-22-9-24-15(10)11/h3-4,8H,2,5-7,9H2,1H3
InChIKeyDIODCWQQPKEMDJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 2553347) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID2553347
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Nameethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIInChI=1S/C16H16N2O6S2/c1-2-23-14(19)5-12-8-26-16(17-12)25-7-11-4-13(18(20)21)3-10-6-22-9-24-15(10)11/h3-4,8H,2,5-7,9H2,1H3
InChIKeyDIODCWQQPKEMDJ-UHFFFAOYSA-N
XLogP3.32
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915285
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496377
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
CID 8776233
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4028780
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 2553347) is ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1.
What is the InChIKey of ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is DIODCWQQPKEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-2-23-14(19)5-12-8-26-16(17-12)25-7-11-4-13(18(20)21)3-10-6-22-9-24-15(10)11/h3-4,8H,2,5-7,9H2,1H3.
What are the key properties of ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 396.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2553347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).