2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C18H14N3O4S2- — CID 4134837

IUPAC2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESC=CCN1C(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)SC1=Nc1nccs1
InChIInChI=1S/C18H15N3O4S2/c1-2-8-21-16(24)14(27-18(21)20-17-19-7-9-26-17)10-12-3-5-13(6-4-12)25-11-15(22)23/h2-7,9-10H,1,8,11H2,(H,22,23)/p-1
InChIKeyNAGQYDSHPWHPLC-UHFFFAOYSA-M
MW400.46 g/mol
LogP2.06
Rot. Bonds7

About 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 4134837) has the molecular formula C18H14N3O4S2- and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID4134837
Molecular FormulaC18H14N3O4S2-
Molecular Weight400.46 g/mol
Exact Mass400.04
IUPAC Name2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESC=CCN1C(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)SC1=Nc1nccs1
InChIInChI=1S/C18H15N3O4S2/c1-2-8-21-16(24)14(27-18(21)20-17-19-7-9-26-17)10-12-3-5-13(6-4-12)25-11-15(22)23/h2-7,9-10H,1,8,11H2,(H,22,23)/p-1
InChIKeyNAGQYDSHPWHPLC-UHFFFAOYSA-M
XLogP2.06
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844411
(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 91901798
(2Z,5Z)-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 50739921
3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862158
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4709912
(5E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-5-[(4-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559769
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4709727
(2E,5Z)-3-ethyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844353
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4710096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 4134837) is 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is C=CCN1C(=O)C(=Cc2ccc(OCC(=O)[O-])cc2)SC1=Nc1nccs1.
What is the InChIKey of 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is NAGQYDSHPWHPLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O4S2/c1-2-8-21-16(24)14(27-18(21)20-17-19-7-9-26-17)10-12-3-5-13(6-4-12)25-11-15(22)23/h2-7,9-10H,1,8,11H2,(H,22,23)/p-1.
What are the key properties of 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 400.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4134837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).