2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C20H21N3O4S2 — CID 43862865

IUPAC2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/S/C(=N/c2nc(C)cs2)N(CC)C1=O)C(=O)O
InChIInChI=1S/C20H21N3O4S2/c1-4-14(18(25)26)27-15-9-7-6-8-13(15)10-16-17(24)23(5-2)20(29-16)22-19-21-12(3)11-28-19/h6-11,14H,4-5H2,1-3H3,(H,25,26)/b16-10+,22-20+
InChIKeyWYHYPIMFSAOLFV-MOOWDGFTSA-N
MW431.54 g/mol
LogP4.32
Rot. Bonds7

About 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862865) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID43862865
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C1/S/C(=N/c2nc(C)cs2)N(CC)C1=O)C(=O)O
InChIInChI=1S/C20H21N3O4S2/c1-4-14(18(25)26)27-15-9-7-6-8-13(15)10-16-17(24)23(5-2)20(29-16)22-19-21-12(3)11-28-19/h6-11,14H,4-5H2,1-3H3,(H,25,26)/b16-10+,22-20+
InChIKeyWYHYPIMFSAOLFV-MOOWDGFTSA-N
XLogP4.32
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-ethoxy-4-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863612
2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863611
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
6-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 43861806
2-[4-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43861826
(2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845317
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 43861421
(2E,5Z)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 18844864
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861571
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861456
4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845008

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862865) is 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1ccccc1/C=C1/S/C(=N/c2nc(C)cs2)N(CC)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is WYHYPIMFSAOLFV-MOOWDGFTSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-14(18(25)26)27-15-9-7-6-8-13(15)10-16-17(24)23(5-2)20(29-16)22-19-21-12(3)11-28-19/h6-11,14H,4-5H2,1-3H3,(H,25,26)/b16-10+,22-20+.
What are the key properties of 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[(2E)-3-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).