4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione

C17H15ClN2O3S — CID 135283489

IUPAC4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione
SMILESCOc1ccc(CN2NC(=O)C(Sc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-12-8-6-11(7-9-12)10-20-17(22)15(16(21)19-20)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H,19,21)
InChIKeyVPVMHMMUADPFCI-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.88
Rot. Bonds5

About 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione

4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione (PubChem CID 135283489) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione
PubChem CID135283489
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione
SMILESCOc1ccc(CN2NC(=O)C(Sc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-12-8-6-11(7-9-12)10-20-17(22)15(16(21)19-20)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H,19,21)
InChIKeyVPVMHMMUADPFCI-UHFFFAOYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245869
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
2-[(4-methoxyphenyl)methyl]-5-methylidene-4-phenyl-1,2,4-triazolidin-3-one
CID 53315131
3-(2-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 2712554
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 64619722
4-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)azetidin-2-one
CID 2950782
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-amine
CID 64619348
2-[(4-methoxyphenyl)methyl]pyrazolidin-3-one
CID 105458883
(3S)-4-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 141170214
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione (CID 135283489) is 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione is COc1ccc(CN2NC(=O)C(Sc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione?
The InChIKey is VPVMHMMUADPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-23-12-8-6-11(7-9-12)10-20-17(22)15(16(21)19-20)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H,19,21).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione?
4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione has a molecular weight of 362.84 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolidine-3,5-dione is sourced from PubChem (CID 135283489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).