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

C19H19FN4O3S — CID 17476307

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCc1cc(C)n(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1
InChIInChI=1S/C19H19FN4O3S/c1-12-9-13(2)24(22-12)11-17(25)21-7-8-23-18(26)16(28-19(23)27)10-14-5-3-4-6-15(14)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,25)/b16-10-
InChIKeyNEDMALDYGDASPJ-YBEGLDIGSA-N
MW402.45 g/mol
LogP2.49
Rot. Bonds6

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

2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 17476307) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID17476307
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCc1cc(C)n(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1
InChIInChI=1S/C19H19FN4O3S/c1-12-9-13(2)24(22-12)11-17(25)21-7-8-23-18(26)16(28-19(23)27)10-14-5-3-4-6-15(14)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,25)/b16-10-
InChIKeyNEDMALDYGDASPJ-YBEGLDIGSA-N
XLogP2.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 17476307) is 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is Cc1cc(C)n(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is NEDMALDYGDASPJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-12-9-13(2)24(22-12)11-17(25)21-7-8-23-18(26)16(28-19(23)27)10-14-5-3-4-6-15(14)20/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,25)/b16-10-.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 402.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 17476307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).