4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C28H31N3O4S — CID 3799604

IUPAC4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-6-7-16-35-21-14-10-19(11-15-21)24(32)22-23(18-8-12-20(13-9-18)28(3,4)5)31(26(34)25(22)33)27-30-29-17(2)36-27/h8-15,23,32H,6-7,16H2,1-5H3
InChIKeyBDNNKQKGHPTPPX-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.95
Rot. Bonds7

About 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3799604) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3799604
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O4S/c1-6-7-16-35-21-14-10-19(11-15-21)24(32)22-23(18-8-12-20(13-9-18)28(3,4)5)31(26(34)25(22)33)27-30-29-17(2)36-27/h8-15,23,32H,6-7,16H2,1-5H3
InChIKeyBDNNKQKGHPTPPX-UHFFFAOYSA-N
XLogP5.95
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23992959
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 27301083
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98302347
methyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5015278
(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98352919
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 117064976
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23878437
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 986706
(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-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3146579
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6120094
5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3260333

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 3799604) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is BDNNKQKGHPTPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-6-7-16-35-21-14-10-19(11-15-21)24(32)22-23(18-8-12-20(13-9-18)28(3,4)5)31(26(34)25(22)33)27-30-29-17(2)36-27/h8-15,23,32H,6-7,16H2,1-5H3.
What are the key properties of 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 505.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3799604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).