(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H20ClNO4S — CID 108587566

IUPAC(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccs1
InChIInChI=1S/C25H20ClNO4S/c1-14-6-8-17(26)13-18(14)27-22(20-5-3-11-32-20)21(24(29)25(27)30)23(28)16-7-9-19-15(12-16)4-2-10-31-19/h3,5-9,11-13,22,28H,2,4,10H2,1H3/b23-21-
InChIKeyHUJGUSGFNBXFBW-LNVKXUELSA-N
MW465.96 g/mol
LogP5.66
Rot. Bonds3

About (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587566) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587566
Molecular FormulaC25H20ClNO4S
Molecular Weight465.96 g/mol
Exact Mass465.08
IUPAC Name(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccs1
InChIInChI=1S/C25H20ClNO4S/c1-14-6-8-17(26)13-18(14)27-22(20-5-3-11-32-20)21(24(29)25(27)30)23(28)16-7-9-19-15(12-16)4-2-10-31-19/h3,5-9,11-13,22,28H,2,4,10H2,1H3/b23-21-
InChIKeyHUJGUSGFNBXFBW-LNVKXUELSA-N
XLogP5.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623425
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587500
(4Z)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587561
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582441
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622616
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579257
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587785
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623638
(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654078
(4Z)-1-(5-chloro-2-hydroxyphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592000
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587535

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587566) is (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCO3)C1c1cccs1.
What is the InChIKey of (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is HUJGUSGFNBXFBW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c1-14-6-8-17(26)13-18(14)27-22(20-5-3-11-32-20)21(24(29)25(27)30)23(28)16-7-9-19-15(12-16)4-2-10-31-19/h3,5-9,11-13,22,28H,2,4,10H2,1H3/b23-21-.
What are the key properties of (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 465.96 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(5-chloro-2-methylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).