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

C12H6Cl2N4O3S — CID 135657880

IUPAC5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2nc3c(Cl)cc(Cl)cc3s2)c(=O)[nH]1
InChIInChI=1S/C12H6Cl2N4O3S/c13-4-1-6(14)8-7(2-4)22-12(16-8)15-3-5-9(19)17-11(21)18-10(5)20/h1-3H,(H3,17,18,19,20,21)/b15-3+
InChIKeySMQSOBYKCFFNFW-CRKCGEKBSA-N
MW357.18 g/mol
LogP2.44
Rot. Bonds2

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

5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135657880) has the molecular formula C12H6Cl2N4O3S and a molecular weight of 357.18 g/mol. Its IUPAC name is 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135657880
Molecular FormulaC12H6Cl2N4O3S
Molecular Weight357.18 g/mol
Exact Mass355.95
IUPAC Name5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2nc3c(Cl)cc(Cl)cc3s2)c(=O)[nH]1
InChIInChI=1S/C12H6Cl2N4O3S/c13-4-1-6(14)8-7(2-4)22-12(16-8)15-3-5-9(19)17-11(21)18-10(5)20/h1-3H,(H3,17,18,19,20,21)/b15-3+
InChIKeySMQSOBYKCFFNFW-CRKCGEKBSA-N
XLogP2.44
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.44
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-[(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135959223
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
6-hydroxy-5-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 135603857
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-difluorophenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2288826
4,6-dichloro-1,3-benzothiazole-2-carbaldehyde
CID 96599302
5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135893696
5-[(Z)-[(2,5-dichlorophenyl)hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135455380
5-[(3,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2286598
2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide
CID 170692251

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135657880) is 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/c2nc3c(Cl)cc(Cl)cc3s2)c(=O)[nH]1.
What is the InChIKey of 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is SMQSOBYKCFFNFW-CRKCGEKBSA-N. The full InChI is InChI=1S/C12H6Cl2N4O3S/c13-4-1-6(14)8-7(2-4)22-12(16-8)15-3-5-9(19)17-11(21)18-10(5)20/h1-3H,(H3,17,18,19,20,21)/b15-3+.
What are the key properties of 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 357.18 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4,6-dichloro-1,3-benzothiazol-2-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135657880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).