6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione

C21H17N5O4S — CID 135572072

IUPAC6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(/N=C/c3c(O)n(-c4cccc(C)c4)c(=O)[nH]c3=O)s2)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-4-3-5-14(10-12)26-19(28)16(17(27)23-21(26)29)11-22-20-25-24-18(31-20)13-6-8-15(30-2)9-7-13/h3-11,28H,1-2H3,(H,23,27,29)/b22-11+
InChIKeyDWHAQXIYWACJOT-SSDVNMTOSA-N
MW435.47 g/mol
LogP2.82
Rot. Bonds5

About 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione

6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135572072) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
PubChem CID135572072
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nnc(/N=C/c3c(O)n(-c4cccc(C)c4)c(=O)[nH]c3=O)s2)cc1
InChIInChI=1S/C21H17N5O4S/c1-12-4-3-5-14(10-12)26-19(28)16(17(27)23-21(26)29)11-22-20-25-24-18(31-20)13-6-8-15(30-2)9-7-13/h3-11,28H,1-2H3,(H,23,27,29)/b22-11+
InChIKeyDWHAQXIYWACJOT-SSDVNMTOSA-N
XLogP2.82
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 3119701
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
6-hydroxy-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3113249
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
(E)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)methanimine
CID 54590014
6-hydroxy-1-(3-methylphenyl)-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 1202925
5-(2,1,3-benzoxadiazol-4-yliminomethyl)-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 135652672
1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135467606
2-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3116292

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione (CID 135572072) is 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione is COc1ccc(-c2nnc(/N=C/c3c(O)n(-c4cccc(C)c4)c(=O)[nH]c3=O)s2)cc1.
What is the InChIKey of 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is DWHAQXIYWACJOT-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-12-4-3-5-14(10-12)26-19(28)16(17(27)23-21(26)29)11-22-20-25-24-18(31-20)13-6-8-15(30-2)9-7-13/h3-11,28H,1-2H3,(H,23,27,29)/b22-11+.
What are the key properties of 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione?
6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 435.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135572072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).