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

C12H7BrN4O2S2 — CID 135657600

IUPAC5-[(E)-(6-bromo-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(Br)cc2s1
InChIInChI=1S/C12H7BrN4O2S2/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+
InChIKeyYWEZBERLMWGSSI-LNKIKWGQSA-N
MW383.25 g/mol
LogP3.26
Rot. Bonds2

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

5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135657600) has the molecular formula C12H7BrN4O2S2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135657600
Molecular FormulaC12H7BrN4O2S2
Molecular Weight383.25 g/mol
Exact Mass381.92
IUPAC Name5-[(E)-(6-bromo-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(Br)cc2s1
InChIInChI=1S/C12H7BrN4O2S2/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+
InChIKeyYWEZBERLMWGSSI-LNKIKWGQSA-N
XLogP3.26
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 135657600) is 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(E)-(6-bromo-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(Br)cc2s1.
What is the InChIKey of 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YWEZBERLMWGSSI-LNKIKWGQSA-N. The full InChI is InChI=1S/C12H7BrN4O2S2/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-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 383.25 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135657600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).