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

C14H12N4O3S — CID 135959223

IUPAC5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)c2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-6-3-7(2)10-9(4-6)22-14(16-10)15-5-8-11(19)17-13(21)18-12(8)20/h3-5H,1-2H3,(H3,17,18,19,20,21)
InChIKeyTWZMZKXHKMOECP-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.75
Rot. Bonds2

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

5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135959223) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135959223
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)c2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-6-3-7(2)10-9(4-6)22-14(16-10)15-5-8-11(19)17-13(21)18-12(8)20/h3-5H,1-2H3,(H3,17,18,19,20,21)
InChIKeyTWZMZKXHKMOECP-UHFFFAOYSA-N
XLogP1.75
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.75
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)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657880
5-[(E)-(6-fluoro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135657877
5-[(6-ethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959219
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-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
6-hydroxy-5-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-1H-pyrimidine-2,4-dione
CID 135847275
6-hydroxy-5-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)iminomethyl]-1H-pyrimidine-2,4-dione
CID 171982597
5-[(3,5-difluorophenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2288826
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135504179
6-hydroxy-5-[(E)-(7-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)iminomethyl]-1H-pyrimidine-2,4-dione
CID 135445115
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
CID 2289598

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135959223) is 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is Cc1cc(C)c2nc(N=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2c1.
What is the InChIKey of 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is TWZMZKXHKMOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-6-3-7(2)10-9(4-6)22-14(16-10)15-5-8-11(19)17-13(21)18-12(8)20/h3-5H,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 316.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135959223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).