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

C9H9N3OS — CID 27409604

IUPAC(5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCn1cccc1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C9H9N3OS/c1-12-4-2-3-6(12)5-7-8(13)11-9(10)14-7/h2-5H,1H3,(H2,10,11,13)/b7-5-
InChIKeyJEEVZEBTLFIMPP-ALCCZGGFSA-N
MW207.26 g/mol
LogP0.95
Rot. Bonds1

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

(5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 27409604) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
PubChem CID27409604
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name(5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCn1cccc1/C=C1\SC(N)=NC1=O
InChIInChI=1S/C9H9N3OS/c1-12-4-2-3-6(12)5-7-8(13)11-9(10)14-7/h2-5H,1H3,(H2,10,11,13)/b7-5-
InChIKeyJEEVZEBTLFIMPP-ALCCZGGFSA-N
XLogP0.95
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.95
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 (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one (CID 27409604) is (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one is Cn1cccc1/C=C1\SC(N)=NC1=O.
What is the InChIKey of (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is JEEVZEBTLFIMPP-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-12-4-2-3-6(12)5-7-8(13)11-9(10)14-7/h2-5H,1H3,(H2,10,11,13)/b7-5-.
What are the key properties of (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 207.26 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 27409604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).