methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C17H14N4O5S — CID 2028120

IUPACmethyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14N4O5S/c1-26-16(25)10-2-5-12(6-3-10)21-17(18-19-20-21)27-9-15(24)11-4-7-13(22)14(23)8-11/h2-8,22-23H,9H2,1H3
InChIKeyKPNQCOURUSDDGJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.84
Rot. Bonds6

About methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 2028120) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID2028120
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Namemethyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14N4O5S/c1-26-16(25)10-2-5-12(6-3-10)21-17(18-19-20-21)27-9-15(24)11-4-7-13(22)14(23)8-11/h2-8,22-23H,9H2,1H3
InChIKeyKPNQCOURUSDDGJ-UHFFFAOYSA-N
XLogP1.84
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-[5-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2010274
1-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
Methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 661404
1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 578393
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2482987
1-(1,3-Benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2810264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 2028120) is methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is KPNQCOURUSDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-26-16(25)10-2-5-12(6-3-10)21-17(18-19-20-21)27-9-15(24)11-4-7-13(22)14(23)8-11/h2-8,22-23H,9H2,1H3.
What are the key properties of methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 386.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 2028120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).