(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C12H14N2O2S — CID 50853642

IUPAC(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-3-5-14-11(15)10(17-12(14)16)7-9-4-6-13(2)8-9/h4,6-8H,3,5H2,1-2H3/b10-7+
InChIKeyAEXSKGKEQMMFBE-JXMROGBWSA-N
MW250.32 g/mol
LogP2.47
Rot. Bonds3

About (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 50853642) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID50853642
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O
InChIInChI=1S/C12H14N2O2S/c1-3-5-14-11(15)10(17-12(14)16)7-9-4-6-13(2)8-9/h4,6-8H,3,5H2,1-2H3/b10-7+
InChIKeyAEXSKGKEQMMFBE-JXMROGBWSA-N
XLogP2.47
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.47
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

(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50853636
(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853730
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 50853514
N-(4-methylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853645
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853666
N-(4-methoxyphenyl)-2-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50853649
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
(5E)-3-(2-aminoethyl)-5-[(4-propylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235754
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 50853642) is (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2ccn(C)c2)C1=O.
What is the InChIKey of (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is AEXSKGKEQMMFBE-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-5-14-11(15)10(17-12(14)16)7-9-4-6-13(2)8-9/h4,6-8H,3,5H2,1-2H3/b10-7+.
What are the key properties of (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 250.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50853642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).