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

C31H27N5O3S2 — CID 4703190

IUPAC4-[(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
SMILESCc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4nc5c(C)cccn5c4C)C3c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C31H27N5O3S2/c1-17-7-11-21(12-8-17)16-40-31-34-33-30(41-31)36-25(22-13-9-18(2)10-14-22)23(27(38)29(36)39)26(37)24-20(4)35-15-5-6-19(3)28(35)32-24/h5-15,25,37H,16H2,1-4H3
InChIKeyAJHVSQQQIGMPPU-UHFFFAOYSA-N
MW581.72 g/mol
LogP6.34
Rot. Bonds6

About 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

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 (PubChem CID 4703190) has the molecular formula C31H27N5O3S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID4703190
Molecular FormulaC31H27N5O3S2
Molecular Weight581.72 g/mol
Exact Mass581.16
IUPAC Name4-[(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
SMILESCc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4nc5c(C)cccn5c4C)C3c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C31H27N5O3S2/c1-17-7-11-21(12-8-17)16-40-31-34-33-30(41-31)36-25(22-13-9-18(2)10-14-22)23(27(38)29(36)39)26(37)24-20(4)35-15-5-6-19(3)28(35)32-24/h5-15,25,37H,16H2,1-4H3
InChIKeyAJHVSQQQIGMPPU-UHFFFAOYSA-N
XLogP6.34
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.34
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]-5-(4-ethylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 4703205
(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
4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4703212
(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-(4-hydroxy-3-methoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6197702
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6194779
(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6194677
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6194586
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6194759
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
(4E)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6194591
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4703167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4nc5c(C)cccn5c4C)C3c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 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?
The InChIKey is AJHVSQQQIGMPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S2/c1-17-7-11-21(12-8-17)16-40-31-34-33-30(41-31)36-25(22-13-9-18(2)10-14-22)23(27(38)29(36)39)26(37)24-20(4)35-15-5-6-19(3)28(35)32-24/h5-15,25,37H,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 581.72 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4703190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).