(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one

C21H18ClN3O2S — CID 135813699

IUPAC(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/NC(c3ccc(Cl)cc3)=CS2)/CC(=O)N/1c1ccc(OCC)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-2-27-16-9-7-15(8-10-16)25-19(26)11-17(20(25)23)21-24-18(12-28-21)13-3-5-14(22)6-4-13/h3-10,12,23-24H,2,11H2,1H3/b21-17-,23-20-
InChIKeyFVADAJPKZOZHNG-VSEXOIBNSA-N
MW411.91 g/mol
LogP5.00
Rot. Bonds4

About (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one

(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one (PubChem CID 135813699) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one
PubChem CID135813699
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/NC(c3ccc(Cl)cc3)=CS2)/CC(=O)N/1c1ccc(OCC)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-2-27-16-9-7-15(8-10-16)25-19(26)11-17(20(25)23)21-24-18(12-28-21)13-3-5-14(22)6-4-13/h3-10,12,23-24H,2,11H2,1H3/b21-17-,23-20-
InChIKeyFVADAJPKZOZHNG-VSEXOIBNSA-N
XLogP5.00
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one
CID 135812406
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-naphthalen-1-ylpyrrolidin-2-one
CID 135753632
4-(3H-1,3-benzothiazol-2-ylidene)-1-(3-chloro-4-fluorophenyl)-5-iminopyrrolidin-2-one
CID 135508308
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110547650
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2288282
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one?
The IUPAC name of (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one (CID 135813699) is (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2/NC(c3ccc(Cl)cc3)=CS2)/CC(=O)N/1c1ccc(OCC)cc1.
What is the InChIKey of (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one?
The InChIKey is FVADAJPKZOZHNG-VSEXOIBNSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-2-27-16-9-7-15(8-10-16)25-19(26)11-17(20(25)23)21-24-18(12-28-21)13-3-5-14(22)6-4-13/h3-10,12,23-24H,2,11H2,1H3/b21-17-,23-20-.
What are the key properties of (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one?
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one has a molecular weight of 411.91 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-1-(4-ethoxyphenyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135813699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).