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

C18H17N3O4S2 — CID 43861826

IUPAC2-[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
SMILESCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N/c1nc(C)cs1
InChIInChI=1S/C18H17N3O4S2/c1-3-21-16(24)14(27-18(21)20-17-19-11(2)10-26-17)8-12-4-6-13(7-5-12)25-9-15(22)23/h4-8,10H,3,9H2,1-2H3,(H,22,23)/b14-8+,20-18+
InChIKeyXEWCOVXWXLHWSZ-LYQDZYHDSA-N
MW403.49 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 43861826) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID43861826
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name2-[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
SMILESCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N/c1nc(C)cs1
InChIInChI=1S/C18H17N3O4S2/c1-3-21-16(24)14(27-18(21)20-17-19-11(2)10-26-17)8-12-4-6-13(7-5-12)25-9-15(22)23/h4-8,10H,3,9H2,1-2H3,(H,22,23)/b14-8+,20-18+
InChIKeyXEWCOVXWXLHWSZ-LYQDZYHDSA-N
XLogP3.54
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.54
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

3-[4-[(E)-[(2E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862163
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
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
(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
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-[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
2-[3-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862526
2-[3-[(E)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 9484721
2-[3-[(E)-[3-ethyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9484569
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
2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N/c1nc(C)cs1.
What is the InChIKey of 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?
The InChIKey is XEWCOVXWXLHWSZ-LYQDZYHDSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-3-21-16(24)14(27-18(21)20-17-19-11(2)10-26-17)8-12-4-6-13(7-5-12)25-9-15(22)23/h4-8,10H,3,9H2,1-2H3,(H,22,23)/b14-8+,20-18+.
What are the key properties of 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?
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 has a molecular weight of 403.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43861826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).