ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate

C17H17ClN2O6S — CID 54210504

IUPACethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(S)nc(C2OCCO2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H17ClN2O6S/c1-2-22-16(21)13-15(27)19-14(17-23-3-4-24-17)20(13)7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6,17,27H,2-4,7-8H2,1H3
InChIKeyPVPQBYCYLZXABC-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate

ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate (PubChem CID 54210504) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate
PubChem CID54210504
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Nameethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(S)nc(C2OCCO2)n1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H17ClN2O6S/c1-2-22-16(21)13-15(27)19-14(17-23-3-4-24-17)20(13)7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6,17,27H,2-4,7-8H2,1H3
InChIKeyPVPQBYCYLZXABC-UHFFFAOYSA-N
XLogP2.82
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate (CID 54210504) is ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate is CCOC(=O)c1c(S)nc(C2OCCO2)n1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate?
The InChIKey is PVPQBYCYLZXABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-2-22-16(21)13-15(27)19-14(17-23-3-4-24-17)20(13)7-9-5-11-12(6-10(9)18)26-8-25-11/h5-6,17,27H,2-4,7-8H2,1H3.
What are the key properties of ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate?
ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate has a molecular weight of 412.85 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1,3-dioxolan-2-yl)-5-sulfanylimidazole-4-carboxylate is sourced from PubChem (CID 54210504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).