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

C14H9BrN4O2S2 — CID 135657609

IUPAC5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H9BrN4O2S2/c15-8-3-1-7(2-4-8)10-6-23-14(17-10)16-5-9-11(20)18-13(22)19-12(9)21/h1-6H,(H3,18,19,20,21,22)/b16-5+
InChIKeyNKCJXYOOWIYASD-FZSIALSZSA-N
MW409.29 g/mol
LogP3.77
Rot. Bonds3

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

5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 135657609) has the molecular formula C14H9BrN4O2S2 and a molecular weight of 409.29 g/mol. Its IUPAC name is 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID135657609
Molecular FormulaC14H9BrN4O2S2
Molecular Weight409.29 g/mol
Exact Mass407.94
IUPAC Name5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C14H9BrN4O2S2/c15-8-3-1-7(2-4-8)10-6-23-14(17-10)16-5-9-11(20)18-13(22)19-12(9)21/h1-6H,(H3,18,19,20,21,22)/b16-5+
InChIKeyNKCJXYOOWIYASD-FZSIALSZSA-N
XLogP3.77
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.77
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-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135893696
6-hydroxy-5-[(E)-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657618
6-hydroxy-5-[(E)-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657621
5-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657600
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
N'-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N,N-diethylmethanimidamide
CID 23878040
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol bromide
CID 135794067
5-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135455393

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 135657609) is 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1/C=N/c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NKCJXYOOWIYASD-FZSIALSZSA-N. The full InChI is InChI=1S/C14H9BrN4O2S2/c15-8-3-1-7(2-4-8)10-6-23-14(17-10)16-5-9-11(20)18-13(22)19-12(9)21/h1-6H,(H3,18,19,20,21,22)/b16-5+.
What are the key properties of 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 409.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 135657609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).