1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

C19H12ClN5O3S — CID 3119701

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H12ClN5O3S/c20-12-7-4-8-13(9-12)25-17(27)14(15(26)22-19(25)28)10-21-18-24-23-16(29-18)11-5-2-1-3-6-11/h1-10,27H,(H,22,26,28)
InChIKeyBVQRPUGTMWTSJM-UHFFFAOYSA-N
MW425.86 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 3119701) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID3119701
Molecular FormulaC19H12ClN5O3S
Molecular Weight425.86 g/mol
Exact Mass425.03
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H12ClN5O3S/c20-12-7-4-8-13(9-12)25-17(27)14(15(26)22-19(25)28)10-21-18-24-23-16(29-18)11-5-2-1-3-6-11/h1-10,27H,(H,22,26,28)
InChIKeyBVQRPUGTMWTSJM-UHFFFAOYSA-N
XLogP3.15
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.15
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-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
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-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135467606
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
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-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 3119695

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (CID 3119701) is 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is BVQRPUGTMWTSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c20-12-7-4-8-13(9-12)25-17(27)14(15(26)22-19(25)28)10-21-18-24-23-16(29-18)11-5-2-1-3-6-11/h1-10,27H,(H,22,26,28).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 425.86 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3119701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).