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

C14H18N2O2S — CID 50853730

IUPAC(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2ccn(C(C)C)c2)C1=O
InChIInChI=1S/C14H18N2O2S/c1-4-6-16-13(17)12(19-14(16)18)8-11-5-7-15(9-11)10(2)3/h5,7-10H,4,6H2,1-3H3/b12-8+
InChIKeyNZTVHRNREJOPFZ-XYOKQWHBSA-N
MW278.38 g/mol
LogP3.52
Rot. Bonds4

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

(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 50853730) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
PubChem CID50853730
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
SMILESCCCN1C(=O)S/C(=C/c2ccn(C(C)C)c2)C1=O
InChIInChI=1S/C14H18N2O2S/c1-4-6-16-13(17)12(19-14(16)18)8-11-5-7-15(9-11)10(2)3/h5,7-10H,4,6H2,1-3H3/b12-8+
InChIKeyNZTVHRNREJOPFZ-XYOKQWHBSA-N
XLogP3.52
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.52
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)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853642
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
(5E)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50853636
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(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
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126222550

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 50853730) is (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2ccn(C(C)C)c2)C1=O.
What is the InChIKey of (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NZTVHRNREJOPFZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-6-16-13(17)12(19-14(16)18)8-11-5-7-15(9-11)10(2)3/h5,7-10H,4,6H2,1-3H3/b12-8+.
What are the key properties of (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 278.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-propan-2-ylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50853730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).