(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C21H18N2O3S — CID 135841242

IUPAC(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C21H18N2O3S/c1-3-12-26-17-11-10-15(13-18(17)25-4-2)14-19-20(24)23-21(27-19)22-16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3,(H,22,23,24)/b19-14-
InChIKeyDMHOCUFVUFKVEY-RGEXLXHISA-N
MW378.45 g/mol
LogP3.99
Rot. Bonds6

About (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135841242) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135841242
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OCC
InChIInChI=1S/C21H18N2O3S/c1-3-12-26-17-11-10-15(13-18(17)25-4-2)14-19-20(24)23-21(27-19)22-16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3,(H,22,23,24)/b19-14-
InChIKeyDMHOCUFVUFKVEY-RGEXLXHISA-N
XLogP3.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136691578
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800
(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069519
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-2-(3-chlorophenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063265
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844350
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135841242) is (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is DMHOCUFVUFKVEY-RGEXLXHISA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-12-26-17-11-10-15(13-18(17)25-4-2)14-19-20(24)23-21(27-19)22-16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3,(H,22,23,24)/b19-14-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135841242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).