(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C12H11ClN2O3S — CID 156601276

IUPAC(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(Cl)c(O)c(OCC)c2)S1
InChIInChI=1S/C12H11ClN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5+
InChIKeyAPIHWDVSGLZBCE-WEVVVXLNSA-N
MW298.75 g/mol
LogP2.58
Rot. Bonds3

About (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 156601276) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID156601276
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1/NC(=O)/C(=C\c2cc(Cl)c(O)c(OCC)c2)S1
InChIInChI=1S/C12H11ClN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5+
InChIKeyAPIHWDVSGLZBCE-WEVVVXLNSA-N
XLogP2.58
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154777238
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 140632499
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792410
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 136525591
5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127541
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3264930
(5E)-2-imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 138376602
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 156601276) is (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2cc(Cl)c(O)c(OCC)c2)S1.
What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is APIHWDVSGLZBCE-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-18-8-4-6(3-7(13)10(8)16)5-9-11(17)15-12(14)19-9/h3-5,16H,2H2,1H3,(H2,14,15,17)/b9-5+.
What are the key properties of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 298.75 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 156601276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).