2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

C10H7Br2N3O2S — CID 135599001

IUPAC2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(/N=C/c2cc(Br)c(O)c(Br)c2)=NN1
InChIInChI=1S/C10H7Br2N3O2S/c11-6-1-5(2-7(12)9(6)17)3-13-10-15-14-8(16)4-18-10/h1-3,17H,4H2,(H,14,16)/b13-3+
InChIKeyYOOWEUPTLPXQKJ-QLKAYGNNSA-N
MW393.06 g/mol
LogP2.47
Rot. Bonds1

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

2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (PubChem CID 135599001) has the molecular formula C10H7Br2N3O2S and a molecular weight of 393.06 g/mol. Its IUPAC name is 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
PubChem CID135599001
Molecular FormulaC10H7Br2N3O2S
Molecular Weight393.06 g/mol
Exact Mass390.86
IUPAC Name2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESO=C1CSC(/N=C/c2cc(Br)c(O)c(Br)c2)=NN1
InChIInChI=1S/C10H7Br2N3O2S/c11-6-1-5(2-7(12)9(6)17)3-13-10-15-14-8(16)4-18-10/h1-3,17H,4H2,(H,14,16)/b13-3+
InChIKeyYOOWEUPTLPXQKJ-QLKAYGNNSA-N
XLogP2.47
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.06
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (CID 135599001) is 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is O=C1CSC(/N=C/c2cc(Br)c(O)c(Br)c2)=NN1.
What is the InChIKey of 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is YOOWEUPTLPXQKJ-QLKAYGNNSA-N. The full InChI is InChI=1S/C10H7Br2N3O2S/c11-6-1-5(2-7(12)9(6)17)3-13-10-15-14-8(16)4-18-10/h1-3,17H,4H2,(H,14,16)/b13-3+.
What are the key properties of 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 393.06 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 135599001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).