2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

C18H21N3O3S — CID 3731325

IUPAC2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=C2CCCCCC2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H21N3O3S/c22-16(23)12-15-17(24)21(14-10-6-3-7-11-14)18(25-15)20-19-13-8-4-1-2-5-9-13/h3,6-7,10-11,15H,1-2,4-5,8-9,12H2,(H,22,23)
InChIKeyAYIUNZPZLKTQJH-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 3731325) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID3731325
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=C2CCCCCC2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H21N3O3S/c22-16(23)12-15-17(24)21(14-10-6-3-7-11-14)18(25-15)20-19-13-8-4-1-2-5-9-13/h3,6-7,10-11,15H,1-2,4-5,8-9,12H2,(H,22,23)
InChIKeyAYIUNZPZLKTQJH-UHFFFAOYSA-N
XLogP3.68
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (CID 3731325) is 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=C2CCCCCC2)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AYIUNZPZLKTQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(23)12-15-17(24)21(14-10-6-3-7-11-14)18(25-15)20-19-13-8-4-1-2-5-9-13/h3,6-7,10-11,15H,1-2,4-5,8-9,12H2,(H,22,23).
What are the key properties of 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 359.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cycloheptylidenehydrazinylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 3731325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).