3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one

C13H13N5O3S — CID 135587724

IUPAC3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one
SMILESCC1(C)C(O)=C(O)C(=O)N1c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C13H13N5O3S/c1-13(2)10(20)9(19)11(21)17(13)7-3-5-8(6-4-7)18-12(22)14-15-16-18/h3-6,19-20H,1-2H3,(H,14,16,22)
InChIKeyPQPGQGDDDXTRDL-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.78
Rot. Bonds2

About 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one

3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one (PubChem CID 135587724) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one
PubChem CID135587724
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one
SMILESCC1(C)C(O)=C(O)C(=O)N1c1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C13H13N5O3S/c1-13(2)10(20)9(19)11(21)17(13)7-3-5-8(6-4-7)18-12(22)14-15-16-18/h3-6,19-20H,1-2H3,(H,14,16,22)
InChIKeyPQPGQGDDDXTRDL-UHFFFAOYSA-N
XLogP1.78
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one?
The IUPAC name of 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one (CID 135587724) is 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one.
What is the SMILES notation for 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one?
The canonical SMILES for 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one is CC1(C)C(O)=C(O)C(=O)N1c1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one?
The InChIKey is PQPGQGDDDXTRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-13(2)10(20)9(19)11(21)17(13)7-3-5-8(6-4-7)18-12(22)14-15-16-18/h3-6,19-20H,1-2H3,(H,14,16,22).
What are the key properties of 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one?
3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one has a molecular weight of 319.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5,5-dimethyl-1-[4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]pyrrol-2-one is sourced from PubChem (CID 135587724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).