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

C16H13N3O4S2 — CID 43862538

IUPAC2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2ccccc2OCC(=O)O)S/C1=N/c1nccs1
InChIInChI=1S/C16H13N3O4S2/c1-19-14(22)12(25-16(19)18-15-17-6-7-24-15)8-10-4-2-3-5-11(10)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21)/b12-8+,18-16+
InChIKeyYJTXHFZUFVBPRU-NOIVRZSOSA-N
MW375.43 g/mol
LogP2.84
Rot. Bonds5

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

2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 43862538) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID43862538
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2ccccc2OCC(=O)O)S/C1=N/c1nccs1
InChIInChI=1S/C16H13N3O4S2/c1-19-14(22)12(25-16(19)18-15-17-6-7-24-15)8-10-4-2-3-5-11(10)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21)/b12-8+,18-16+
InChIKeyYJTXHFZUFVBPRU-NOIVRZSOSA-N
XLogP2.84
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.84
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

(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844204
(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844194
(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844207
2-[2-[(E)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 9484863
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
(2E,5E)-5-(furan-2-ylmethylidene)-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844230
(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844496
(2E,5E)-5-[(8-methoxyquinolin-2-yl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 42649504
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
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844299
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CN1C(=O)/C(=C\c2ccccc2OCC(=O)O)S/C1=N/c1nccs1.
What is the InChIKey of 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is YJTXHFZUFVBPRU-NOIVRZSOSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-19-14(22)12(25-16(19)18-15-17-6-7-24-15)8-10-4-2-3-5-11(10)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21)/b12-8+,18-16+.
What are the key properties of 2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 2.84, 5 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-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 43862538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).