(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one

C9H7N3OS — CID 2278526

IUPAC(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccncc2)S1
InChIInChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-1-3-11-4-2-6/h1-5H,(H2,10,12,13)/b7-5+
InChIKeyUUHGUAOZDGVCNA-FNORWQNLSA-N
MW205.24 g/mol
LogP1.01
Rot. Bonds1

About (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one

(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 2278526) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
PubChem CID2278526
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccncc2)S1
InChIInChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-1-3-11-4-2-6/h1-5H,(H2,10,12,13)/b7-5+
InChIKeyUUHGUAOZDGVCNA-FNORWQNLSA-N
XLogP1.01
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.01
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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Related Compounds

4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
(5E)-2-amino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 18526834
2-amino-5-(thiophen-3-ylmethylidene)-1,3-thiazol-4-one
CID 2865758
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
CID 12965952
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277937
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one (CID 2278526) is (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2ccncc2)S1.
What is the InChIKey of (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is UUHGUAOZDGVCNA-FNORWQNLSA-N. The full InChI is InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-1-3-11-4-2-6/h1-5H,(H2,10,12,13)/b7-5+.
What are the key properties of (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one?
(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 205.24 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 2278526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).