2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one

C13H15N3OS — CID 3471496

IUPAC2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(C=C2SC(N)=NC2=O)c(C)n1C1CC1
InChIInChI=1S/C13H15N3OS/c1-7-5-9(8(2)16(7)10-3-4-10)6-11-12(17)15-13(14)18-11/h5-6,10H,3-4H2,1-2H3,(H2,14,15,17)
InChIKeyNQGBYJDXWZGFRJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.37
Rot. Bonds2

About 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 3471496) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
PubChem CID3471496
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(C=C2SC(N)=NC2=O)c(C)n1C1CC1
InChIInChI=1S/C13H15N3OS/c1-7-5-9(8(2)16(7)10-3-4-10)6-11-12(17)15-13(14)18-11/h5-6,10H,3-4H2,1-2H3,(H2,14,15,17)
InChIKeyNQGBYJDXWZGFRJ-UHFFFAOYSA-N
XLogP2.37
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one (CID 3471496) is 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is Cc1cc(C=C2SC(N)=NC2=O)c(C)n1C1CC1.
What is the InChIKey of 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is NQGBYJDXWZGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-7-5-9(8(2)16(7)10-3-4-10)6-11-12(17)15-13(14)18-11/h5-6,10H,3-4H2,1-2H3,(H2,14,15,17).
What are the key properties of 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3471496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).