2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

C15H13N5O3S2 — CID 174276396

IUPAC2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESNSc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H13N5O3S2/c16-25-11-4-2-10(3-5-11)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8,16H2
InChIKeyOVVLAJJKKUPBCP-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.01
Rot. Bonds6

About 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 174276396) has the molecular formula C15H13N5O3S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID174276396
Molecular FormulaC15H13N5O3S2
Molecular Weight375.44 g/mol
Exact Mass375.05
IUPAC Name2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESNSc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C15H13N5O3S2/c16-25-11-4-2-10(3-5-11)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8,16H2
InChIKeyOVVLAJJKKUPBCP-UHFFFAOYSA-N
XLogP2.01
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzaldehyde
CID 174276389
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
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713624

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (CID 174276396) is 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is NSc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is OVVLAJJKKUPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S2/c16-25-11-4-2-10(3-5-11)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8,16H2.
What are the key properties of 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 375.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 174276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).