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

C14H12N4O3S — CID 135959219

IUPAC5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCc1ccc2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-2-7-3-4-9-10(5-7)22-14(16-9)15-6-8-11(19)17-13(21)18-12(8)20/h3-6H,2H2,1H3,(H3,17,18,19,20,21)
InChIKeyGMSTVWAJKQBUKG-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.69
Rot. Bonds3

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

5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135959219) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135959219
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCc1ccc2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-2-7-3-4-9-10(5-7)22-14(16-9)15-6-8-11(19)17-13(21)18-12(8)20/h3-6H,2H2,1H3,(H3,17,18,19,20,21)
InChIKeyGMSTVWAJKQBUKG-UHFFFAOYSA-N
XLogP1.69
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135657599
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-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657880
6-hydroxy-5-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 135777540
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzoate
CID 4200499
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
3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione
CID 135936639
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135959219) is 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is CCc1ccc2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1.
What is the InChIKey of 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is GMSTVWAJKQBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-2-7-3-4-9-10(5-7)22-14(16-9)15-6-8-11(19)17-13(21)18-12(8)20/h3-6H,2H2,1H3,(H3,17,18,19,20,21).
What are the key properties of 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 316.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135959219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).