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

C12H14N2O2S — CID 1340836

IUPAC(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1C
InChIInChI=1S/C12H14N2O2S/c1-7-5-9(8(2)13(7)3)6-10-11(15)14(4)12(16)17-10/h5-6H,1-4H3/b10-6-
InChIKeyNCKOWBCPAXCOHP-POHAHGRESA-N
MW250.32 g/mol
LogP2.31
Rot. Bonds1

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

(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1340836) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1340836
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1C
InChIInChI=1S/C12H14N2O2S/c1-7-5-9(8(2)13(7)3)6-10-11(15)14(4)12(16)17-10/h5-6H,1-4H3/b10-6-
InChIKeyNCKOWBCPAXCOHP-POHAHGRESA-N
XLogP2.31
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1364262
(5Z)-3-(3-chlorophenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146486
methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126112692
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1347392
3-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 2893488
2-(4-methoxyphenyl)imino-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233136
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2252839
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 19260734
(5Z)-5-[(2-bromophenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2276150
2-[2,5-dimethyl-3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3255306
(5Z)-5-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
(5Z)-2-(4-fluorophenyl)imino-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 136713868

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1340836) is (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1C.
What is the InChIKey of (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NCKOWBCPAXCOHP-POHAHGRESA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-5-9(8(2)13(7)3)6-10-11(15)14(4)12(16)17-10/h5-6H,1-4H3/b10-6-.
What are the key properties of (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 250.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1340836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).