(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one

C11H9ClN2O3S — CID 56689583

IUPAC(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1c(O)cc(Cl)cc1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C11H9ClN2O3S/c1-17-9-5(2-6(12)4-7(9)15)3-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-3+
InChIKeyQZGVUKKCVREDGX-FPYGCLRLSA-N
MW284.72 g/mol
LogP1.98
Rot. Bonds2

About (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 56689583) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID56689583
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC Name(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1c(O)cc(Cl)cc1/C=C1/SC(N)=NC1=O
InChIInChI=1S/C11H9ClN2O3S/c1-17-9-5(2-6(12)4-7(9)15)3-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-3+
InChIKeyQZGVUKKCVREDGX-FPYGCLRLSA-N
XLogP1.98
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3146363
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
(5Z)-2-amino-5-[[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277918
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218
2-amino-5-[(2-chloro-3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2940813
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1222647
(5E)-2-amino-5-[(4-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529038
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 56689583) is (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1c(O)cc(Cl)cc1/C=C1/SC(N)=NC1=O.
What is the InChIKey of (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is QZGVUKKCVREDGX-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c1-17-9-5(2-6(12)4-7(9)15)3-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-3+.
What are the key properties of (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 284.72 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 56689583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).