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

C18H18N2O2S — CID 50855865

IUPAC(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C\c3ccc(C)n3C)C2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-4-7-14(8-5-12)11-20-17(21)16(23-18(20)22)10-15-9-6-13(2)19(15)3/h4-10H,11H2,1-3H3/b16-10-
InChIKeyRWBXSNYTQBWFFJ-YBEGLDIGSA-N
MW326.42 g/mol
LogP3.88
Rot. Bonds3

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

(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50855865) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID50855865
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C\c3ccc(C)n3C)C2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-4-7-14(8-5-12)11-20-17(21)16(23-18(20)22)10-15-9-6-13(2)19(15)3/h4-10H,11H2,1-3H3/b16-10-
InChIKeyRWBXSNYTQBWFFJ-YBEGLDIGSA-N
XLogP3.88
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.88
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

(5Z)-3-[(4-methylphenyl)methyl]-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21374628
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2187873
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126240594
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
3-[(4-methylphenyl)methyl]-5-pentylidene-1,3-thiazolidine-2,4-dione
CID 173222057
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
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664934
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888203

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 50855865) is (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C\c3ccc(C)n3C)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RWBXSNYTQBWFFJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-4-7-14(8-5-12)11-20-17(21)16(23-18(20)22)10-15-9-6-13(2)19(15)3/h4-10H,11H2,1-3H3/b16-10-.
What are the key properties of (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 326.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50855865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).