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

C16H12N4O4S — CID 174276389

IUPAC4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H12N4O4S/c21-8-10-1-4-12(5-2-10)20-16(17-18-19-20)25-9-15(24)11-3-6-13(22)14(23)7-11/h1-8,22-23H,9H2
InChIKeyTYDGOHKGMZIAHQ-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.86
Rot. Bonds6

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

4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde (PubChem CID 174276389) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde
PubChem CID174276389
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde
SMILESO=Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H12N4O4S/c21-8-10-1-4-12(5-2-10)20-16(17-18-19-20)25-9-15(24)11-3-6-13(22)14(23)7-11/h1-8,22-23H,9H2
InChIKeyTYDGOHKGMZIAHQ-UHFFFAOYSA-N
XLogP1.86
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 174276396
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713624
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde?
The IUPAC name of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde (CID 174276389) is 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde?
The canonical SMILES for 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde is O=Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde?
The InChIKey is TYDGOHKGMZIAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-8-10-1-4-12(5-2-10)20-16(17-18-19-20)25-9-15(24)11-3-6-13(22)14(23)7-11/h1-8,22-23H,9H2.
What are the key properties of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde?
4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde has a molecular weight of 356.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde is sourced from PubChem (CID 174276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).