(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C26H14Cl5N3O3S2 — CID 18816103

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C26H14Cl5N3O3S2/c27-14-4-1-12(2-5-14)22(35)20-21(17-8-7-16(29)10-19(17)31)34(24(37)23(20)36)25-32-33-26(39-25)38-11-13-3-6-15(28)9-18(13)30/h1-10,21,35H,11H2/b22-20-
InChIKeyXQUPNXYBJLKLLL-XDOYNYLZSA-N
MW657.82 g/mol
LogP8.72
Rot. Bonds6

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 18816103) has the molecular formula C26H14Cl5N3O3S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
PubChem CID18816103
Molecular FormulaC26H14Cl5N3O3S2
Molecular Weight657.82 g/mol
Exact Mass654.89
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C26H14Cl5N3O3S2/c27-14-4-1-12(2-5-14)22(35)20-21(17-8-7-16(29)10-19(17)31)34(24(37)23(20)36)25-32-33-26(39-25)38-11-13-3-6-15(28)9-18(13)30/h1-10,21,35H,11H2/b22-20-
InChIKeyXQUPNXYBJLKLLL-XDOYNYLZSA-N
XLogP8.72
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18816090
(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 18816073
(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 18816024
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6292331
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18816124
(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18816066
(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 18816351
5-(4-tert-butylphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5159549
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121917
5-(3-butoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3405860
(4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6191172
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6295359

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 18816103) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C(c2ccc(Cl)cc2Cl)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
The InChIKey is XQUPNXYBJLKLLL-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H14Cl5N3O3S2/c27-14-4-1-12(2-5-14)22(35)20-21(17-8-7-16(29)10-19(17)31)34(24(37)23(20)36)25-32-33-26(39-25)38-11-13-3-6-15(28)9-18(13)30/h1-10,21,35H,11H2/b22-20-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 657.82 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 18816103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).