1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C15H12ClN3O5S — CID 135900854

IUPAC1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H12ClN3O5S/c16-9-2-1-3-11(6-9)19-14(21)12(13(20)18-15(19)22)7-17-10-4-5-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1
InChIKeyWUVCWQVLZHFRIQ-GBYSLYJZSA-N
MW381.80 g/mol
LogP0.61
Rot. Bonds3

About 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135900854) has the molecular formula C15H12ClN3O5S and a molecular weight of 381.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135900854
Molecular FormulaC15H12ClN3O5S
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H12ClN3O5S/c16-9-2-1-3-11(6-9)19-14(21)12(13(20)18-15(19)22)7-17-10-4-5-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1
InChIKeyWUVCWQVLZHFRIQ-GBYSLYJZSA-N
XLogP0.61
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethylene)-1-(3-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1713987
(E/Z)-5-((1H-pyrrol-2-yl)methylene)-1-(3-chlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135531517
1-(3-Chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 873334
(5E)-1-(3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135447137
(5E)-5-{[(1,1-dioxido-2,3-dihydrothiophen-3-yl)amino]methylidene}-3-(4-fluorophenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 135651906
5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135895706
5-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135895707
5-({[2-(tert-butylthio)ethyl]amino}methylene)-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839783
5-[(sec-butylamino)methylene]-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2840023
(5Z)-1-(4-chlorophenyl)-5-[({4-[(2-hydroxyethyl)sulfonyl]phenyl}amino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3113274
4-({(Z)-[1-(3-chlorophenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}amino)benzenesulfonamide
CID 3119695
4-{[(1-(3-chlorophenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}-N-methylbenzenesulfonamide
CID 3119696

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 135900854) is 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WUVCWQVLZHFRIQ-GBYSLYJZSA-N. The full InChI is InChI=1S/C15H12ClN3O5S/c16-9-2-1-3-11(6-9)19-14(21)12(13(20)18-15(19)22)7-17-10-4-5-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 381.80 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135900854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).