2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C12H9BrFN3O3S — CID 168619785

IUPAC2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(F)cccc2Br)NC1=O
InChIInChI=1S/C12H9BrFN3O3S/c13-7-2-1-3-8(14)6(7)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)
InChIKeyPIRHNXDLXRCKFW-UHFFFAOYSA-N
MW374.19 g/mol
LogP1.98
Rot. Bonds4

About 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168619785) has the molecular formula C12H9BrFN3O3S and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168619785
Molecular FormulaC12H9BrFN3O3S
Molecular Weight374.19 g/mol
Exact Mass372.95
IUPAC Name2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(F)cccc2Br)NC1=O
InChIInChI=1S/C12H9BrFN3O3S/c13-7-2-1-3-8(14)6(7)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)
InChIKeyPIRHNXDLXRCKFW-UHFFFAOYSA-N
XLogP1.98
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 51.98
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'}

Analyze 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(2-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622576
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622113
2-[2-[(2-bromo-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620109
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137229754

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168619785) is 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2c(F)cccc2Br)NC1=O.
What is the InChIKey of 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is PIRHNXDLXRCKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O3S/c13-7-2-1-3-8(14)6(7)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-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 374.19 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168619785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).