2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one

C11H10N2OS — CID 2828980

IUPAC2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C11H10N2OS/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(12)15-9/h2-6H,1H3,(H2,12,13,14)
InChIKeyVMIJJMVEQOFALP-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.92
Rot. Bonds1

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

2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2828980) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2828980
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C11H10N2OS/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(12)15-9/h2-6H,1H3,(H2,12,13,14)
InChIKeyVMIJJMVEQOFALP-UHFFFAOYSA-N
XLogP1.92
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
(5E)-2-amino-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 2278526
(5E)-2-amino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 18526834
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
2-amino-5-(thiophen-3-ylmethylidene)-1,3-thiazol-4-one
CID 2865758
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277846
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2897088

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 2828980) is 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccc(C=C2SC(N)=NC2=O)cc1.
What is the InChIKey of 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is VMIJJMVEQOFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(12)15-9/h2-6H,1H3,(H2,12,13,14).
What are the key properties of 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 218.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2828980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).