(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one

C12H10ClNO2S — CID 97033709

IUPAC(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
SMILESCCOC1=N/C(=C/c2ccccc2Cl)C(=O)S1
InChIInChI=1S/C12H10ClNO2S/c1-2-16-12-14-10(11(15)17-12)7-8-5-3-4-6-9(8)13/h3-7H,2H2,1H3/b10-7+
InChIKeyNISFQMGQRWNEOS-JXMROGBWSA-N
MW267.74 g/mol
LogP3.35
Rot. Bonds2

About (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one

(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one (PubChem CID 97033709) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
PubChem CID97033709
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
SMILESCCOC1=N/C(=C/c2ccccc2Cl)C(=O)S1
InChIInChI=1S/C12H10ClNO2S/c1-2-16-12-14-10(11(15)17-12)7-8-5-3-4-6-9(8)13/h3-7H,2H2,1H3/b10-7+
InChIKeyNISFQMGQRWNEOS-JXMROGBWSA-N
XLogP3.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one
CID 56692759
2-ethoxy-4-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-5-one
CID 171985156
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2191535
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4Z)-4-[(2-chlorophenyl)methylidene]-2-(2-methylpropyl)-1H-imidazol-5-one
CID 136893880
(4Z)-4-[(2-chlorophenyl)methylidene]-2-thiophen-2-yl-1H-imidazol-5-one
CID 136893884
(4Z)-2-(2-chlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664388
(3E)-3-[(2-chlorophenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11514939
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-2-[2-(2-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylidene]-1H-imidazol-5-one
CID 136893914
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one (CID 97033709) is (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one is CCOC1=N/C(=C/c2ccccc2Cl)C(=O)S1.
What is the InChIKey of (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one?
The InChIKey is NISFQMGQRWNEOS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-2-16-12-14-10(11(15)17-12)7-8-5-3-4-6-9(8)13/h3-7H,2H2,1H3/b10-7+.
What are the key properties of (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one?
(4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one has a molecular weight of 267.74 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chlorophenyl)methylidene]-2-ethoxy-1,3-thiazol-5-one is sourced from PubChem (CID 97033709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).