5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C12H7FN4O2S2 — CID 135657599

IUPAC5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H7FN4O2S2/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+
InChIKeyKHRUCQDJSPKNHO-LNKIKWGQSA-N
MW322.35 g/mol
LogP2.64
Rot. Bonds2

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

5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135657599) has the molecular formula C12H7FN4O2S2 and a molecular weight of 322.35 g/mol. Its IUPAC name is 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135657599
Molecular FormulaC12H7FN4O2S2
Molecular Weight322.35 g/mol
Exact Mass322.00
IUPAC Name5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H7FN4O2S2/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+
InChIKeyKHRUCQDJSPKNHO-LNKIKWGQSA-N
XLogP2.64
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657877
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657600
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135777540
5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959219
5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135893696
5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657609
6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrimidin-4-one
CID 872788
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959223
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-4-nitrobenzoic acid
CID 137069407

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 135657599) is 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc2ccc(F)cc2s1.
What is the InChIKey of 5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KHRUCQDJSPKNHO-LNKIKWGQSA-N. The full InChI is InChI=1S/C12H7FN4O2S2/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-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 322.35 g/mol, XLogP of 2.64, 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-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135657599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).