3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C17H15N3O4S2 — CID 43862158

IUPAC3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCN1C(=O)/C(=C\c2ccc(OCCC(=O)O)cc2)S/C1=N/c1nccs1
InChIInChI=1S/C17H15N3O4S2/c1-20-15(23)13(26-17(20)19-16-18-7-9-25-16)10-11-2-4-12(5-3-11)24-8-6-14(21)22/h2-5,7,9-10H,6,8H2,1H3,(H,21,22)/b13-10+,19-17+
InChIKeyJONQCKPTFSXLPL-OYRJGRIPSA-N
MW389.46 g/mol
LogP3.23
Rot. Bonds6

About 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862158) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862158
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCN1C(=O)/C(=C\c2ccc(OCCC(=O)O)cc2)S/C1=N/c1nccs1
InChIInChI=1S/C17H15N3O4S2/c1-20-15(23)13(26-17(20)19-16-18-7-9-25-16)10-11-2-4-12(5-3-11)24-8-6-14(21)22/h2-5,7,9-10H,6,8H2,1H3,(H,21,22)/b13-10+,19-17+
InChIKeyJONQCKPTFSXLPL-OYRJGRIPSA-N
XLogP3.23
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.23
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
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862538
2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863441
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4134837
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844194
(2E,5E)-5-(furan-2-ylmethylidene)-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844230
(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844204

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 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) is 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CN1C(=O)/C(=C\c2ccc(OCCC(=O)O)cc2)S/C1=N/c1nccs1.
What is the InChIKey of 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is JONQCKPTFSXLPL-OYRJGRIPSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-20-15(23)13(26-17(20)19-16-18-7-9-25-16)10-11-2-4-12(5-3-11)24-8-6-14(21)22/h2-5,7,9-10H,6,8H2,1H3,(H,21,22)/b13-10+,19-17+.
What are the key properties of 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).