2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C10H8BrN3O3S2 — CID 137229754

IUPAC2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1S/C(=N\N=Cc2ccc(Br)s2)NC1=O
InChIInChI=1S/C10H8BrN3O3S2/c11-7-2-1-5(18-7)4-12-14-10-13-9(17)6(19-10)3-8(15)16/h1-2,4,6H,3H2,(H,15,16)(H,13,14,17)/t6-/m0/s1
InChIKeyAFROSEMYZNHCMC-LURJTMIESA-N
MW362.23 g/mol
LogP1.91
Rot. Bonds4

About 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 137229754) has the molecular formula C10H8BrN3O3S2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID137229754
Molecular FormulaC10H8BrN3O3S2
Molecular Weight362.23 g/mol
Exact Mass360.92
IUPAC Name2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1S/C(=N\N=Cc2ccc(Br)s2)NC1=O
InChIInChI=1S/C10H8BrN3O3S2/c11-7-2-1-5(18-7)4-12-14-10-13-9(17)6(19-10)3-8(15)16/h1-2,4,6H,3H2,(H,15,16)(H,13,14,17)/t6-/m0/s1
InChIKeyAFROSEMYZNHCMC-LURJTMIESA-N
XLogP1.91
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135488732
2-[(2Z,5R)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135794990
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-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619785
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[(2E,5R)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135794986
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[(3-bromo-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619727
2-[2-[(2-bromo-3-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622475
2-[(2Z,5S)-2-[(Z)-(1-methylpyrrol-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135851839

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 137229754) is 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@@H]1S/C(=N\N=Cc2ccc(Br)s2)NC1=O.
What is the InChIKey of 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AFROSEMYZNHCMC-LURJTMIESA-N. The full InChI is InChI=1S/C10H8BrN3O3S2/c11-7-2-1-5(18-7)4-12-14-10-13-9(17)6(19-10)3-8(15)16/h1-2,4,6H,3H2,(H,15,16)(H,13,14,17)/t6-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 362.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(5-bromothiophen-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 137229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).