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

C16H17N3O5S — CID 168620209

IUPAC2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OC
InChIInChI=1S/C16H17N3O5S/c1-3-6-24-12-7-10(4-5-11(12)23-2)9-17-19-16-18-15(22)13(25-16)8-14(20)21/h3-5,7,9,13H,1,6,8H2,2H3,(H,20,21)(H,18,19,22)
InChIKeyOBJPYZRDTJUAQP-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.66
Rot. Bonds8

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

2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620209) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620209
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OC
InChIInChI=1S/C16H17N3O5S/c1-3-6-24-12-7-10(4-5-11(12)23-2)9-17-19-16-18-15(22)13(25-16)8-14(20)21/h3-5,7,9,13H,1,6,8H2,2H3,(H,20,21)(H,18,19,22)
InChIKeyOBJPYZRDTJUAQP-UHFFFAOYSA-N
XLogP1.66
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.66
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-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[(2E)-2-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135828336
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(5S)-2-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136689612
2-[(2Z,5S)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895470
2-[2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620496
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620209) is 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C=CCOc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc1OC.
What is the InChIKey of 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OBJPYZRDTJUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-6-24-12-7-10(4-5-11(12)23-2)9-17-19-16-18-15(22)13(25-16)8-14(20)21/h3-5,7,9,13H,1,6,8H2,2H3,(H,20,21)(H,18,19,22).
What are the key properties of 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 363.40 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).