(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C18H11ClN2O3S2 — CID 1112085

IUPAC(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2O3S2/c19-11-5-3-10(4-6-11)15(22)13-14(12-2-1-8-25-12)21(17(24)16(13)23)18-20-7-9-26-18/h1-9,14,22H/t14-/m0/s1
InChIKeyINEAPZUXKHWWCX-AWEZNQCLSA-N
MW402.88 g/mol
LogP4.48
Rot. Bonds3

About (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 1112085) has the molecular formula C18H11ClN2O3S2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID1112085
Molecular FormulaC18H11ClN2O3S2
Molecular Weight402.88 g/mol
Exact Mass401.99
IUPAC Name(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClN2O3S2/c19-11-5-3-10(4-6-11)15(22)13-14(12-2-1-8-25-12)21(17(24)16(13)23)18-20-7-9-26-18/h1-9,14,22H/t14-/m0/s1
InChIKeyINEAPZUXKHWWCX-AWEZNQCLSA-N
XLogP4.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(5R)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
CID 145494753
(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5124495
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 25439727
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98509504
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18814293

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 1112085) is (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)[C@@H](c2cccs2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is INEAPZUXKHWWCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H11ClN2O3S2/c19-11-5-3-10(4-6-11)15(22)13-14(12-2-1-8-25-12)21(17(24)16(13)23)18-20-7-9-26-18/h1-9,14,22H/t14-/m0/s1.
What are the key properties of (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 402.88 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).