N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H17FN2O3S — CID 2258131

IUPACN-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C20H17FN2O3S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(27-20(23)26)10-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,22,24)/b17-10-
InChIKeyJRHMRVLTCCLXMV-YVLHZVERSA-N
MW384.43 g/mol
LogP4.12
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2258131) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID2258131
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC NameN-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1C
InChIInChI=1S/C20H17FN2O3S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(27-20(23)26)10-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,22,24)/b17-10-
InChIKeyJRHMRVLTCCLXMV-YVLHZVERSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 2258131) is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JRHMRVLTCCLXMV-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(27-20(23)26)10-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,22,24)/b17-10-.
What are the key properties of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 384.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2258131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).