(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one

C15H14N4OS — CID 154792520

IUPAC(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3cccnc3)c2C)S1
InChIInChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(16)21-13)10(2)19(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,16,18,20)/b13-7+
InChIKeyGFPVXTHPWJMZQL-NTUHNPAUSA-N
MW298.37 g/mol
LogP2.63
Rot. Bonds2

About (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792520) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792520
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3cccnc3)c2C)S1
InChIInChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(16)21-13)10(2)19(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,16,18,20)/b13-7+
InChIKeyGFPVXTHPWJMZQL-NTUHNPAUSA-N
XLogP2.63
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
(5Z)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792494
(5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792069
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128434
(5Z)-2-(4-bromophenyl)imino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108063
N-[(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130891
(5E)-2-imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 154792609
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 714802
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291702
3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917365
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320132
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792520) is (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3cccnc3)c2C)S1.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is GFPVXTHPWJMZQL-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(16)21-13)10(2)19(9)12-4-3-5-17-8-12/h3-8H,1-2H3,(H2,16,18,20)/b13-7+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).