(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C20H14N4O5S — CID 6995722

IUPAC(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14N4O5S/c1-11-5-7-12(8-6-11)17(25)15-16(13-3-2-4-14(9-13)24(28)29)23(19(27)18(15)26)20-22-21-10-30-20/h2-10,16,25H,1H3/t16-/m0/s1
InChIKeyGRDDLBHKOHOWJZ-INIZCTEOSA-N
MW422.42 g/mol
LogP3.38
Rot. Bonds4

About (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6995722) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6995722
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14N4O5S/c1-11-5-7-12(8-6-11)17(25)15-16(13-3-2-4-14(9-13)24(28)29)23(19(27)18(15)26)20-22-21-10-30-20/h2-10,16,25H,1H3/t16-/m0/s1
InChIKeyGRDDLBHKOHOWJZ-INIZCTEOSA-N
XLogP3.38
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.38
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1121126
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40528975
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(4Z)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 18815125
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6120004
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4298310

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6995722) is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GRDDLBHKOHOWJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14N4O5S/c1-11-5-7-12(8-6-11)17(25)15-16(13-3-2-4-14(9-13)24(28)29)23(19(27)18(15)26)20-22-21-10-30-20/h2-10,16,25H,1H3/t16-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 422.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6995722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).