1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione

C15H11Cl2N3O4S — CID 3980395

IUPAC1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1c(O)nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C15H11Cl2N3O4S/c1-6-12(22)18-15(19-13(6)23)25-10-5-11(21)20(14(10)24)9-3-7(16)2-8(17)4-9/h2-4,10H,5H2,1H3,(H2,18,19,22,23)
InChIKeyKCGMDBWYBHBFKX-UHFFFAOYSA-N
MW400.24 g/mol
LogP2.51
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione

1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 3980395) has the molecular formula C15H11Cl2N3O4S and a molecular weight of 400.24 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID3980395
Molecular FormulaC15H11Cl2N3O4S
Molecular Weight400.24 g/mol
Exact Mass398.98
IUPAC Name1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1c(O)nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)[nH]c1=O
InChIInChI=1S/C15H11Cl2N3O4S/c1-6-12(22)18-15(19-13(6)23)25-10-5-11(21)20(14(10)24)9-3-7(16)2-8(17)4-9/h2-4,10H,5H2,1H3,(H2,18,19,22,23)
InChIKeyKCGMDBWYBHBFKX-UHFFFAOYSA-N
XLogP2.51
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 3980395) is 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1c(O)nc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)[nH]c1=O.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is KCGMDBWYBHBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O4S/c1-6-12(22)18-15(19-13(6)23)25-10-5-11(21)20(14(10)24)9-3-7(16)2-8(17)4-9/h2-4,10H,5H2,1H3,(H2,18,19,22,23).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 400.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3980395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).