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

C18H17N3O4S — CID 168621141

IUPAC2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC#CCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1CC=C
InChIInChI=1S/C18H17N3O4S/c1-3-5-13-9-12(6-7-14(13)25-8-4-2)11-19-21-18-20-17(24)15(26-18)10-16(22)23/h2-3,6-7,9,11,15H,1,5,8,10H2,(H,22,23)(H,20,21,24)
InChIKeyCTIQFOYDPBKHBH-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.82
Rot. Bonds8

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

2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621141) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621141
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESC#CCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1CC=C
InChIInChI=1S/C18H17N3O4S/c1-3-5-13-9-12(6-7-14(13)25-8-4-2)11-19-21-18-20-17(24)15(26-18)10-16(22)23/h2-3,6-7,9,11,15H,1,5,8,10H2,(H,22,23)(H,20,21,24)
InChIKeyCTIQFOYDPBKHBH-UHFFFAOYSA-N
XLogP1.82
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methoxy-3-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620209
2-[2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621124
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[2-[[4-ethoxy-3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620032
2-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
2-[2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620049
2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620376
2-[2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620496

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168621141) is 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is C#CCOc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1CC=C.
What is the InChIKey of 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is CTIQFOYDPBKHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-5-13-9-12(6-7-14(13)25-8-4-2)11-19-21-18-20-17(24)15(26-18)10-16(22)23/h2-3,6-7,9,11,15H,1,5,8,10H2,(H,22,23)(H,20,21,24).
What are the key properties of 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 371.42 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).