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

C17H16N4O4S2 — CID 43862526

IUPAC2-[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
SMILESCCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C17H16N4O4S2/c1-3-21-15(24)13(27-17(21)18-16-20-19-10(2)26-16)8-11-5-4-6-12(7-11)25-9-14(22)23/h4-8H,3,9H2,1-2H3,(H,22,23)/b13-8+,18-17+
InChIKeyNNTUPTUZZSTKCO-MUXWPUSVSA-N
MW404.47 g/mol
LogP2.93
Rot. Bonds6

About 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

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 (PubChem CID 43862526) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID43862526
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name2-[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
SMILESCCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C17H16N4O4S2/c1-3-21-15(24)13(27-17(21)18-16-20-19-10(2)26-16)8-11-5-4-6-12(7-11)25-9-14(22)23/h4-8H,3,9H2,1-2H3,(H,22,23)/b13-8+,18-17+
InChIKeyNNTUPTUZZSTKCO-MUXWPUSVSA-N
XLogP2.93
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[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-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179
(2E,5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845938
2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486505
(2E,5Z)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845720
(2E,5Z)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845814
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,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845863
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N/c1nnc(C)s1.
What is the InChIKey of 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?
The InChIKey is NNTUPTUZZSTKCO-MUXWPUSVSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-3-21-15(24)13(27-17(21)18-16-20-19-10(2)26-16)8-11-5-4-6-12(7-11)25-9-14(22)23/h4-8H,3,9H2,1-2H3,(H,22,23)/b13-8+,18-17+.
What are the key properties of 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?
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 has a molecular weight of 404.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43862526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).