2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C18H17ClN4O3S — CID 135479102

IUPAC2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-10-7-12(11(2)23(10)14-5-3-13(19)4-6-14)9-20-22-18-21-17(26)15(27-18)8-16(24)25/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,21,22,26)
InChIKeyYEWGBFUXFOUMRY-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135479102) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135479102
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-10-7-12(11(2)23(10)14-5-3-13(19)4-6-14)9-20-22-18-21-17(26)15(27-18)8-16(24)25/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,21,22,26)
InChIKeyYEWGBFUXFOUMRY-UHFFFAOYSA-N
XLogP3.14
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135479102) is 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cc(C=NN=C2NC(=O)C(CC(=O)O)S2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YEWGBFUXFOUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-10-7-12(11(2)23(10)14-5-3-13(19)4-6-14)9-20-22-18-21-17(26)15(27-18)8-16(24)25/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 404.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135479102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).