2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H21N3O5S — CID 168621124

IUPAC2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(OCC)c1OC
InChIInChI=1S/C18H21N3O5S/c1-4-6-12-7-11(8-13(26-5-2)16(12)25-3)10-19-21-18-20-17(24)14(27-18)9-15(22)23/h4,7-8,10,14H,1,5-6,9H2,2-3H3,(H,22,23)(H,20,21,24)
InChIKeyLVLWERGPJUFJEM-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.22
Rot. Bonds9

About 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621124) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621124
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(OCC)c1OC
InChIInChI=1S/C18H21N3O5S/c1-4-6-12-7-11(8-13(26-5-2)16(12)25-3)10-19-21-18-20-17(24)14(27-18)9-15(22)23/h4,7-8,10,14H,1,5-6,9H2,2-3H3,(H,22,23)(H,20,21,24)
InChIKeyLVLWERGPJUFJEM-UHFFFAOYSA-N
XLogP2.22
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621141
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135548141
2-[2-[(3,5-dimethyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621354
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620496
2-[(2Z,5S)-2-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829488
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620664

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621124) is 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C=CCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc(OCC)c1OC.
What is the InChIKey of 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is LVLWERGPJUFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-4-6-12-7-11(8-13(26-5-2)16(12)25-3)10-19-21-18-20-17(24)14(27-18)9-15(22)23/h4,7-8,10,14H,1,5-6,9H2,2-3H3,(H,22,23)(H,20,21,24).
What are the key properties of 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 391.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).