1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H18N4O3S2 — CID 3371606

IUPAC1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nnc(SCc3ccccc3)s2)C(c2cccnc2)C1=C(O)c1ccccc1
InChIInChI=1S/C25H18N4O3S2/c30-21(17-10-5-2-6-11-17)19-20(18-12-7-13-26-14-18)29(23(32)22(19)31)24-27-28-25(34-24)33-15-16-8-3-1-4-9-16/h1-14,20,30H,15H2
InChIKeyMVCRSHOATWHCJL-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.85
Rot. Bonds6

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 3371606) has the molecular formula C25H18N4O3S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID3371606
Molecular FormulaC25H18N4O3S2
Molecular Weight486.58 g/mol
Exact Mass486.08
IUPAC Name1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nnc(SCc3ccccc3)s2)C(c2cccnc2)C1=C(O)c1ccccc1
InChIInChI=1S/C25H18N4O3S2/c30-21(17-10-5-2-6-11-17)19-20(18-12-7-13-26-14-18)29(23(32)22(19)31)24-27-28-25(34-24)33-15-16-8-3-1-4-9-16/h1-14,20,30H,15H2
InChIKeyMVCRSHOATWHCJL-UHFFFAOYSA-N
XLogP4.85
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 18813449
(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 18813414
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 18814307
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6292901
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6287321
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6292331
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 18813637
(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 18813485
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-phenylpyrrolidine-2,3-dione
CID 18815673
(4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18814642
(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
(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 18814204

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 3371606) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)C(c2cccnc2)C1=C(O)c1ccccc1.
What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is MVCRSHOATWHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3S2/c30-21(17-10-5-2-6-11-17)19-20(18-12-7-13-26-14-18)29(23(32)22(19)31)24-27-28-25(34-24)33-15-16-8-3-1-4-9-16/h1-14,20,30H,15H2.
What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 486.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3371606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).