2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C17H14N4O6S — CID 135920543

IUPAC2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O6S/c1-9-2-4-11(12(6-9)21(25)26)13-5-3-10(27-13)8-18-20-17-19-16(24)14(28-17)7-15(22)23/h2-6,8,14H,7H2,1H3,(H,22,23)(H,19,20,24)/b18-8-/t14-/m1/s1
InChIKeyBTUHLHJLZWNEGL-NAQJVLLRSA-N
MW402.39 g/mol
LogP2.56
Rot. Bonds6

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

2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135920543) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135920543
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O6S/c1-9-2-4-11(12(6-9)21(25)26)13-5-3-10(27-13)8-18-20-17-19-16(24)14(28-17)7-15(22)23/h2-6,8,14H,7H2,1H3,(H,22,23)(H,19,20,24)/b18-8-/t14-/m1/s1
InChIKeyBTUHLHJLZWNEGL-NAQJVLLRSA-N
XLogP2.56
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746170
2-[(2Z)-2-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135599638
2-[(2E)-2-[(E)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135589038
2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135800873
2-[2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545521
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135427595
N-(4-methoxyphenyl)-2-[(2Z)-2-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135575280
2-[(2E)-2-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500852
2-[(2Z,5R)-2-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135876188
N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136666637
2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135852151

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135920543) is 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BTUHLHJLZWNEGL-NAQJVLLRSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-9-2-4-11(12(6-9)21(25)26)13-5-3-10(27-13)8-18-20-17-19-16(24)14(28-17)7-15(22)23/h2-6,8,14H,7H2,1H3,(H,22,23)(H,19,20,24)/b18-8-/t14-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 402.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135920543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).