acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C34H28FN3O7S2 — CID 45128308

IUPACacetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESCC(=O)O.COc1cc(C2/C(=C(\O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O
InChIInChI=1S/C32H24FN3O5S2.C2H4O2/c1-17-10-11-20(14-23(17)33)28(38)26-27(19-12-13-24(37)25(15-19)41-2)36(30(40)29(26)39)31-34-35-32(43-31)42-16-21-8-5-7-18-6-3-4-9-22(18)21;1-2(3)4/h3-15,27,37-38H,16H2,1-2H3;1H3,(H,3,4)/b28-26+;
InChIKeyYPBGYJGTMAPZRP-GEHDOLFLSA-N
MW673.74 g/mol
LogP6.86
Rot. Bonds7

About acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 45128308) has the molecular formula C34H28FN3O7S2 and a molecular weight of 673.74 g/mol. Its IUPAC name is acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Nameacetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
PubChem CID45128308
Molecular FormulaC34H28FN3O7S2
Molecular Weight673.74 g/mol
Exact Mass673.14
IUPAC Nameacetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESCC(=O)O.COc1cc(C2/C(=C(\O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O
InChIInChI=1S/C32H24FN3O5S2.C2H4O2/c1-17-10-11-20(14-23(17)33)28(38)26-27(19-12-13-24(37)25(15-19)41-2)36(30(40)29(26)39)31-34-35-32(43-31)42-16-21-8-5-7-18-6-3-4-9-22(18)21;1-2(3)4/h3-15,27,37-38H,16H2,1-2H3;1H3,(H,3,4)/b28-26+;
InChIKeyYPBGYJGTMAPZRP-GEHDOLFLSA-N
XLogP6.86
TPSA150.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6151249
(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 51047920
5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 73259981
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 45127188
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6027696
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 99693061
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6299496
4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 3259455
5-(4-butoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 3528545
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 18815244
(4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6191594
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 18814301

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The IUPAC name of acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 45128308) is acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.
What is the SMILES notation for acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The canonical SMILES for acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CC(=O)O.COc1cc(C2/C(=C(\O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O.
What is the InChIKey of acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The InChIKey is YPBGYJGTMAPZRP-GEHDOLFLSA-N. The full InChI is InChI=1S/C32H24FN3O5S2.C2H4O2/c1-17-10-11-20(14-23(17)33)28(38)26-27(19-12-13-24(37)25(15-19)41-2)36(30(40)29(26)39)31-34-35-32(43-31)42-16-21-8-5-7-18-6-3-4-9-22(18)21;1-2(3)4/h3-15,27,37-38H,16H2,1-2H3;1H3,(H,3,4)/b28-26+;.
What are the key properties of acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 673.74 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 45128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).