5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H15ClFN3O3S — CID 4018488

IUPAC5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)c(Cl)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-2-27-13-6-4-12(5-7-13)24-18(26)14(17(25)23-19(24)28)10-22-11-3-8-16(21)15(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+
InChIKeyIQYJCVKGWVEVJC-LSHDLFTRSA-N
MW419.87 g/mol
LogP4.54
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4018488) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4018488
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)c(Cl)c3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-2-27-13-6-4-12(5-7-13)24-18(26)14(17(25)23-19(24)28)10-22-11-3-8-16(21)15(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+
InChIKeyIQYJCVKGWVEVJC-LSHDLFTRSA-N
XLogP4.54
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
5-[(2-fluoroanilino)methylene]-1-(2-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379770
(5Z)-1-(4-ethoxyphenyl)-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1346865
(5Z)-5-{[(4-fluorophenyl)amino]methylidene}-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379783
5-{[(2-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379810
1-(2-fluorophenyl)-5-{[(4-methoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2844578
5-{[(3-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 135456546
5-[(4-fluoroanilino)methylene]-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1134253
1-(2-fluorophenyl)-5-{[(3-methoxyphenyl)amino]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2844640
5-[(4-Chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136648158
5-{[(4-chlorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379806
5-{[(2-chlorophenyl)amino]methylene}-1-(2-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379772

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4018488) is 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(-n2c(O)c(/C=N/c3ccc(F)c(Cl)c3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IQYJCVKGWVEVJC-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-2-27-13-6-4-12(5-7-13)24-18(26)14(17(25)23-19(24)28)10-22-11-3-8-16(21)15(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 419.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).