5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C37H33N5O3S2 — CID 4703502

IUPAC5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESCc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C37H33N5O3S2/c1-21-10-9-19-41-22(2)29(38-33(21)41)31(43)28-30(24-15-17-26(18-16-24)37(3,4)5)42(34(45)32(28)44)35-39-40-36(47-35)46-20-25-13-8-12-23-11-6-7-14-27(23)25/h6-19,30,43H,20H2,1-5H3
InChIKeyATYBVOJIYQPPJW-UHFFFAOYSA-N
MW659.84 g/mol
LogP8.17
Rot. Bonds6

About 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 4703502) has the molecular formula C37H33N5O3S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
PubChem CID4703502
Molecular FormulaC37H33N5O3S2
Molecular Weight659.84 g/mol
Exact Mass659.20
IUPAC Name5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESCc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C37H33N5O3S2/c1-21-10-9-19-41-22(2)29(38-33(21)41)31(43)28-30(24-15-17-26(18-16-24)37(3,4)5)42(34(45)32(28)44)35-39-40-36(47-35)46-20-25-13-8-12-23-11-6-7-14-27(23)25/h6-19,30,43H,20H2,1-5H3
InChIKeyATYBVOJIYQPPJW-UHFFFAOYSA-N
XLogP8.17
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4703511
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6194516
1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 4711434
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 4703190
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6194506
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6194891
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 4703205
methyl 4-[(3E)-3-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6194730
(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6194622
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6194719
5-(4-butoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4703260
(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6194628

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 4703502) is 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1cccn2c(C)c(C(O)=C3C(=O)C(=O)N(c4nnc(SCc5cccc6ccccc56)s4)C3c3ccc(C(C)(C)C)cc3)nc12.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The InChIKey is ATYBVOJIYQPPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O3S2/c1-21-10-9-19-41-22(2)29(38-33(21)41)31(43)28-30(24-15-17-26(18-16-24)37(3,4)5)42(34(45)32(28)44)35-39-40-36(47-35)46-20-25-13-8-12-23-11-6-7-14-27(23)25/h6-19,30,43H,20H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 659.84 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4703502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).