N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C18H17N5O5S — CID 136666637

IUPACN-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2S/C(=N\N=Cc3ccc([N+](=O)[O-])o3)NC2=O)c(C)c1
InChIInChI=1S/C18H17N5O5S/c1-10-3-5-13(11(2)7-10)20-15(24)8-14-17(25)21-18(29-14)22-19-9-12-4-6-16(28-12)23(26)27/h3-7,9,14H,8H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyMXVDELRBRNOTIP-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.75
Rot. Bonds6

About N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 136666637) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID136666637
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1ccc(NC(=O)CC2S/C(=N\N=Cc3ccc([N+](=O)[O-])o3)NC2=O)c(C)c1
InChIInChI=1S/C18H17N5O5S/c1-10-3-5-13(11(2)7-10)20-15(24)8-14-17(25)21-18(29-14)22-19-9-12-4-6-16(28-12)23(26)27/h3-7,9,14H,8H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyMXVDELRBRNOTIP-UHFFFAOYSA-N
XLogP2.75
TPSA139.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.75
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

N-ethyl-2-[(2E,5R)-2-[(Z)-(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135909761
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135755227
2-[2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135545521
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-[(2E)-2-[(E)-(5-methylfuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135599505
2-[2-[(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide
CID 135442310
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
N-(2,4-dimethylphenyl)-2-[(5R)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691482
N-(4-methylphenyl)-2-[(2E)-2-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135770115
2-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746170
2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135563440

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 136666637) is N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(NC(=O)CC2S/C(=N\N=Cc3ccc([N+](=O)[O-])o3)NC2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is MXVDELRBRNOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-10-3-5-13(11(2)7-10)20-15(24)8-14-17(25)21-18(29-14)22-19-9-12-4-6-16(28-12)23(26)27/h3-7,9,14H,8H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 415.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 136666637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).