(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid

C13H11NO4S — CID 39375998

IUPAC(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid
SMILESCCOc1cccc(C2=NC(=O)/C(=C\C(=O)O)S2)c1
InChIInChI=1S/C13H11NO4S/c1-2-18-9-5-3-4-8(6-9)13-14-12(17)10(19-13)7-11(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+
InChIKeyZZTYIXRABYZSAL-JXMROGBWSA-N
MW277.30 g/mol
LogP2.07
Rot. Bonds4

About (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid

(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid (PubChem CID 39375998) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid
PubChem CID39375998
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid
SMILESCCOc1cccc(C2=NC(=O)/C(=C\C(=O)O)S2)c1
InChIInChI=1S/C13H11NO4S/c1-2-18-9-5-3-4-8(6-9)13-14-12(17)10(19-13)7-11(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+
InChIKeyZZTYIXRABYZSAL-JXMROGBWSA-N
XLogP2.07
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(3-ethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430052
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
CID 59498199
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668
6-(3-ethoxyphenyl)-3-(hydroxymethyl)-1H-pyridin-2-one
CID 82518431
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
6-(3-ethoxyphenyl)-3-(hydroxymethyl)-1-propan-2-ylpyridin-2-one
CID 82518367
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
1-[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]ethanone
CID 82437284
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The IUPAC name of (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid (CID 39375998) is (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid is CCOc1cccc(C2=NC(=O)/C(=C\C(=O)O)S2)c1.
What is the InChIKey of (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
The InChIKey is ZZTYIXRABYZSAL-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-18-9-5-3-4-8(6-9)13-14-12(17)10(19-13)7-11(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+.
What are the key properties of (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid?
(2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid has a molecular weight of 277.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(3-ethoxyphenyl)-4-oxo-1,3-thiazol-5-ylidene]acetic acid is sourced from PubChem (CID 39375998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).