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

C16H13N5O4S — CID 2010274

IUPAC4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H13N5O4S/c17-15(25)9-1-4-11(5-2-9)21-16(18-19-20-21)26-8-14(24)10-3-6-12(22)13(23)7-10/h1-7,22-23H,8H2,(H2,17,25)
InChIKeyIORNAGYAHIJMSI-UHFFFAOYSA-N
MW371.38 g/mol
LogP1.15
Rot. Bonds6

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

4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (PubChem CID 2010274) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
PubChem CID2010274
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H13N5O4S/c17-15(25)9-1-4-11(5-2-9)21-16(18-19-20-21)26-8-14(24)10-3-6-12(22)13(23)7-10/h1-7,22-23H,8H2,(H2,17,25)
InChIKeyIORNAGYAHIJMSI-UHFFFAOYSA-N
XLogP1.15
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
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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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
1-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
1-(3,4-Dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride
CID 118711731
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
methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
CID 2028120
2-[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one
CID 4821650
1-(3,4-dihydroxyphenyl)-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}ethanone
CID 1251060
1-(3,4-Dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone
CID 30159712
1-(3,4-Dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone
CID 169244126
1-(3,4-dihydroxyphenyl)-2-{[1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1517473

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide (CID 2010274) is 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide is NC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
The InChIKey is IORNAGYAHIJMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c17-15(25)9-1-4-11(5-2-9)21-16(18-19-20-21)26-8-14(24)10-3-6-12(22)13(23)7-10/h1-7,22-23H,8H2,(H2,17,25).
What are the key properties of 4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide?
4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide has a molecular weight of 371.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 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]benzamide is sourced from PubChem (CID 2010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).