(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H22N2O2S — CID 50854621

IUPAC(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C/c3ccn(C4CCCC4)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O2S/c1-15-6-8-16(9-7-15)14-23-20(24)19(26-21(23)25)12-17-10-11-22(13-17)18-4-2-3-5-18/h6-13,18H,2-5,14H2,1H3/b19-12+
InChIKeyWTJAWTQTLRICNX-XDHOZWIPSA-N
MW366.49 g/mol
LogP5.15
Rot. Bonds4

About (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50854621) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID50854621
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C/c3ccn(C4CCCC4)c3)C2=O)cc1
InChIInChI=1S/C21H22N2O2S/c1-15-6-8-16(9-7-15)14-23-20(24)19(26-21(23)25)12-17-10-11-22(13-17)18-4-2-3-5-18/h6-13,18H,2-5,14H2,1H3/b19-12+
InChIKeyWTJAWTQTLRICNX-XDHOZWIPSA-N
XLogP5.15
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 50854896
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50854868
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855865
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2187873
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 50854621) is (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C/c3ccn(C4CCCC4)c3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTJAWTQTLRICNX-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-6-8-16(9-7-15)14-23-20(24)19(26-21(23)25)12-17-10-11-22(13-17)18-4-2-3-5-18/h6-13,18H,2-5,14H2,1H3/b19-12+.
What are the key properties of (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 366.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50854621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).