2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

C18H14BrN3O3S — CID 6978006

IUPAC2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14BrN3O3S/c19-13-8-6-12(7-9-13)11-20-21-18-22(14-4-2-1-3-5-14)17(25)15(26-18)10-16(23)24/h1-9,11,15H,10H2,(H,23,24)/b20-11-,21-18-/t15-/m1/s1
InChIKeyTUYSAMYDJRRLGP-LPGVVPLKSA-N
MW432.30 g/mol
LogP3.76
Rot. Bonds5

About 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6978006) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6978006
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Name2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)C[C@H]1S/C(=N\N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H14BrN3O3S/c19-13-8-6-12(7-9-13)11-20-21-18-22(14-4-2-1-3-5-14)17(25)15(26-18)10-16(23)24/h1-9,11,15H,10H2,(H,23,24)/b20-11-,21-18-/t15-/m1/s1
InChIKeyTUYSAMYDJRRLGP-LPGVVPLKSA-N
XLogP3.76
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.76
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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Related Compounds

2-[(2E,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 5497391
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 5348494
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347757
2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 2888126
2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135601193
2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136911111
2-[3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 3390739
2-[(2Z,5R)-3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135828455
2-[3-(4-hydroxyphenyl)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135607725
(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,3-thiazolidin-4-one
CID 7329424

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (CID 6978006) is 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is O=C(O)C[C@H]1S/C(=N\N=C/c2ccc(Br)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is TUYSAMYDJRRLGP-LPGVVPLKSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c19-13-8-6-12(7-9-13)11-20-21-18-22(14-4-2-1-3-5-14)17(25)15(26-18)10-16(23)24/h1-9,11,15H,10H2,(H,23,24)/b20-11-,21-18-/t15-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 432.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).