N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C19H16ClFN4O3S — CID 135676413

IUPACN-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-28-13-5-2-11(3-6-13)10-22-25-19-24-18(27)16(29-19)9-17(26)23-12-4-7-15(21)14(20)8-12/h2-8,10,16H,9H2,1H3,(H,23,26)(H,24,25,27)/b22-10+
InChIKeyWOAHYFJMTXNLEF-LSHDLFTRSA-N
MW434.88 g/mol
LogP3.44
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135676413) has the molecular formula C19H16ClFN4O3S and a molecular weight of 434.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135676413
Molecular FormulaC19H16ClFN4O3S
Molecular Weight434.88 g/mol
Exact Mass434.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-28-13-5-2-11(3-6-13)10-22-25-19-24-18(27)16(29-19)9-17(26)23-12-4-7-15(21)14(20)8-12/h2-8,10,16H,9H2,1H3,(H,23,26)(H,24,25,27)/b22-10+
InChIKeyWOAHYFJMTXNLEF-LSHDLFTRSA-N
XLogP3.44
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135676413) is N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is WOAHYFJMTXNLEF-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S/c1-28-13-5-2-11(3-6-13)10-22-25-19-24-18(27)16(29-19)9-17(26)23-12-4-7-15(21)14(20)8-12/h2-8,10,16H,9H2,1H3,(H,23,26)(H,24,25,27)/b22-10+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 434.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135676413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).