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

C12H9ClFN3O3S — CID 168619731

IUPAC2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(F)cc2Cl)NC1=O
InChIInChI=1S/C12H9ClFN3O3S/c13-8-3-7(14)2-1-6(8)5-15-17-12-16-11(20)9(21-12)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,16,17,20)
InChIKeyPSFLAIBSSWIAFU-UHFFFAOYSA-N
MW329.74 g/mol
LogP1.88
Rot. Bonds4

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

2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168619731) has the molecular formula C12H9ClFN3O3S and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168619731
Molecular FormulaC12H9ClFN3O3S
Molecular Weight329.74 g/mol
Exact Mass329.00
IUPAC Name2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(F)cc2Cl)NC1=O
InChIInChI=1S/C12H9ClFN3O3S/c13-8-3-7(14)2-1-6(8)5-15-17-12-16-11(20)9(21-12)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,16,17,20)
InChIKeyPSFLAIBSSWIAFU-UHFFFAOYSA-N
XLogP1.88
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 51.88
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619906
2-[2-[[2-chloro-4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622164
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619796
2-[(2E,5S)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851867
2-[(2Z,5S)-2-[(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229757
2-[(2E,5R)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135682710
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[2-[[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620438
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[(6-chloro-2,3-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619963
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168619731) is 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(F)cc2Cl)NC1=O.
What is the InChIKey of 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PSFLAIBSSWIAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3S/c13-8-3-7(14)2-1-6(8)5-15-17-12-16-11(20)9(21-12)4-10(18)19/h1-3,5,9H,4H2,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 329.74 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168619731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).