(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C20H14ClN3O3S2 — CID 40906772

IUPAC(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCSc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1
InChIInChI=1S/C20H14ClN3O3S2/c1-28-20-23-22-19(29-20)24-15(12-8-5-9-13(21)10-12)14(17(26)18(24)27)16(25)11-6-3-2-4-7-11/h2-10,15,25H,1H3/t15-/m1/s1
InChIKeyWOILIWUZMYATCG-OAHLLOKOSA-N
MW443.94 g/mol
LogP4.54
Rot. Bonds4

About (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 40906772) has the molecular formula C20H14ClN3O3S2 and a molecular weight of 443.94 g/mol. Its IUPAC name is (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID40906772
Molecular FormulaC20H14ClN3O3S2
Molecular Weight443.94 g/mol
Exact Mass443.02
IUPAC Name(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCSc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1
InChIInChI=1S/C20H14ClN3O3S2/c1-28-20-23-22-19(29-20)24-15(12-8-5-9-13(21)10-12)14(17(26)18(24)27)16(25)11-6-3-2-4-7-11/h2-10,15,25H,1H3/t15-/m1/s1
InChIKeyWOILIWUZMYATCG-OAHLLOKOSA-N
XLogP4.54
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4139678
(4Z)-5-(3-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18814638
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 3560461
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 44799726
(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 18813414
(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 988198
5-(3-chlorophenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 4699541
(4Z)-5-(3,4-dichlorophenyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18815096
(4E,5S)-5-(3-chlorophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98328917
(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 18816073
(4Z)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
(4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6191172

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 40906772) is (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CSc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1.
What is the InChIKey of (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is WOILIWUZMYATCG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H14ClN3O3S2/c1-28-20-23-22-19(29-20)24-15(12-8-5-9-13(21)10-12)14(17(26)18(24)27)16(25)11-6-3-2-4-7-11/h2-10,15,25H,1H3/t15-/m1/s1.
What are the key properties of (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 443.94 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40906772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).