1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C19H10Cl3N5O3S — CID 135467606

IUPAC1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C19H10Cl3N5O3S/c20-9-1-4-11(5-2-9)27-17(29)13(15(28)24-19(27)30)8-23-18-26-25-16(31-18)12-6-3-10(21)7-14(12)22/h1-8,29H,(H,24,28,30)/b23-8+
InChIKeyQIUKMMXTLVCAMC-LIMNOBDPSA-N
MW494.75 g/mol
LogP4.46
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135467606) has the molecular formula C19H10Cl3N5O3S and a molecular weight of 494.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135467606
Molecular FormulaC19H10Cl3N5O3S
Molecular Weight494.75 g/mol
Exact Mass492.96
IUPAC Name1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C19H10Cl3N5O3S/c20-9-1-4-11(5-2-9)27-17(29)13(15(28)24-19(27)30)8-23-18-26-25-16(31-18)12-6-3-10(21)7-14(12)22/h1-8,29H,(H,24,28,30)/b23-8+
InChIKeyQIUKMMXTLVCAMC-LIMNOBDPSA-N
XLogP4.46
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
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
4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 2857163
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-pyridin-2-yliminomethyl]pyrimidine-2,4-dione
CID 135607948
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 137074608
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 135467606) is 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is QIUKMMXTLVCAMC-LIMNOBDPSA-N. The full InChI is InChI=1S/C19H10Cl3N5O3S/c20-9-1-4-11(5-2-9)27-17(29)13(15(28)24-19(27)30)8-23-18-26-25-16(31-18)12-6-3-10(21)7-14(12)22/h1-8,29H,(H,24,28,30)/b23-8+.
What are the key properties of 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 494.75 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135467606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).