4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde

C11H8N2O2S — CID 1201096

IUPAC4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
SMILESNC1=NC(=O)/C(=C\c2ccc(C=O)cc2)S1
InChIInChI=1S/C11H8N2O2S/c12-11-13-10(15)9(16-11)5-7-1-3-8(6-14)4-2-7/h1-6H,(H2,12,13,15)/b9-5+
InChIKeyWFARYPQPRBQJFA-WEVVVXLNSA-N
MW232.26 g/mol
LogP1.43
Rot. Bonds2

About 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde

4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde (PubChem CID 1201096) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
PubChem CID1201096
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
SMILESNC1=NC(=O)/C(=C\c2ccc(C=O)cc2)S1
InChIInChI=1S/C11H8N2O2S/c12-11-13-10(15)9(16-11)5-7-1-3-8(6-14)4-2-7/h1-6H,(H2,12,13,15)/b9-5+
InChIKeyWFARYPQPRBQJFA-WEVVVXLNSA-N
XLogP1.43
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.43
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
(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
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
2-amino-5-(thiophen-3-ylmethylidene)-1,3-thiazol-4-one
CID 2865758
(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)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
(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
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde?
The IUPAC name of 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde (CID 1201096) is 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde?
The canonical SMILES for 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde is NC1=NC(=O)/C(=C\c2ccc(C=O)cc2)S1.
What is the InChIKey of 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde?
The InChIKey is WFARYPQPRBQJFA-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-11-13-10(15)9(16-11)5-7-1-3-8(6-14)4-2-7/h1-6H,(H2,12,13,15)/b9-5+.
What are the key properties of 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde?
4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde has a molecular weight of 232.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde is sourced from PubChem (CID 1201096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).