(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C20H14N4O5S — CID 98387351

IUPAC(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H14N4O5S/c1-11-21-22-20(30-11)23-16(12-7-9-14(10-8-12)24(28)29)15(18(26)19(23)27)17(25)13-5-3-2-4-6-13/h2-10,16,25H,1H3/b17-15+/t16-/m1/s1
InChIKeyYTGAPFKRESYPEE-IBOXJLQUSA-N
MW422.42 g/mol
LogP3.38
Rot. Bonds4

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

(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98387351) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98387351
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H14N4O5S/c1-11-21-22-20(30-11)23-16(12-7-9-14(10-8-12)24(28)29)15(18(26)19(23)27)17(25)13-5-3-2-4-6-13/h2-10,16,25H,1H3/b17-15+/t16-/m1/s1
InChIKeyYTGAPFKRESYPEE-IBOXJLQUSA-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'}

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Related Compounds

(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98351972
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4736563
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40528975
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5349308
acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)
CID 163330422
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 7182800
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4736613
5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4139678
(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 988198
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98387351) is (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YTGAPFKRESYPEE-IBOXJLQUSA-N. The full InChI is InChI=1S/C20H14N4O5S/c1-11-21-22-20(30-11)23-16(12-7-9-14(10-8-12)24(28)29)15(18(26)19(23)27)17(25)13-5-3-2-4-6-13/h2-10,16,25H,1H3/b17-15+/t16-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)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 (4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).