5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C12H7FN4O3S — CID 135657877

IUPAC5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2nc3ccc(F)cc3s2)c(=O)[nH]1
InChIInChI=1S/C12H7FN4O3S/c13-5-1-2-7-8(3-5)21-12(15-7)14-4-6-9(18)16-11(20)17-10(6)19/h1-4H,(H3,16,17,18,19,20)/b14-4+
InChIKeyOQXDZPKJMMZNBT-LNKIKWGQSA-N
MW306.28 g/mol
LogP1.27
Rot. Bonds2

About 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135657877) has the molecular formula C12H7FN4O3S and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135657877
Molecular FormulaC12H7FN4O3S
Molecular Weight306.28 g/mol
Exact Mass306.02
IUPAC Name5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2nc3ccc(F)cc3s2)c(=O)[nH]1
InChIInChI=1S/C12H7FN4O3S/c13-5-1-2-7-8(3-5)21-12(15-7)14-4-6-9(18)16-11(20)17-10(6)19/h1-4H,(H3,16,17,18,19,20)/b14-4+
InChIKeyOQXDZPKJMMZNBT-LNKIKWGQSA-N
XLogP1.27
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959219
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657600
5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959223
5-[(3,5-difluorophenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2288826
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135777540
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
4-(1,3-benzothiazol-2-yliminomethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 4859511
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135608237
4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 2303609
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135657877) is 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/c2nc3ccc(F)cc3s2)c(=O)[nH]1.
What is the InChIKey of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is OQXDZPKJMMZNBT-LNKIKWGQSA-N. The full InChI is InChI=1S/C12H7FN4O3S/c13-5-1-2-7-8(3-5)21-12(15-7)14-4-6-9(18)16-11(20)17-10(6)19/h1-4H,(H3,16,17,18,19,20)/b14-4+.
What are the key properties of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 306.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135657877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).