2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

C10H9N3O3S — CID 676702

IUPAC2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(N=Cc2ccc(O)c(O)c2)=NN1
InChIInChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)4-11-10-13-12-9(16)5-17-10/h1-4,14-15H,5H2,(H,12,16)
InChIKeyILEATRQBBCTPGF-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.65
Rot. Bonds1

About 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (PubChem CID 676702) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
PubChem CID676702
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(N=Cc2ccc(O)c(O)c2)=NN1
InChIInChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)4-11-10-13-12-9(16)5-17-10/h1-4,14-15H,5H2,(H,12,16)
InChIKeyILEATRQBBCTPGF-UHFFFAOYSA-N
XLogP0.65
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (CID 676702) is 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is O=C1CSC(N=Cc2ccc(O)c(O)c2)=NN1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is ILEATRQBBCTPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)4-11-10-13-12-9(16)5-17-10/h1-4,14-15H,5H2,(H,12,16).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 251.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 676702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).