1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

C16H14N4O4S — CID 25147777

IUPAC1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnc(SCC(=O)c3ccc(O)c(O)c3)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3
InChIKeyXFGCQBHXICCEGF-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.06
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 25147777) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID25147777
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(-n2nnc(SCC(=O)c3ccc(O)c(O)c3)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3
InChIKeyXFGCQBHXICCEGF-UHFFFAOYSA-N
XLogP2.06
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 25147777) is 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(-n2nnc(SCC(=O)c3ccc(O)c(O)c3)n2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is XFGCQBHXICCEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 358.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 25147777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).