4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C16H12FN3O2S2 — CID 2040360

IUPAC4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H12FN3O2S2/c1-19-8-2-3-12(19)9-13-15(22)20(16(23)24-13)18-14(21)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,18,21)/b13-9-
InChIKeyFARSPBCBMWSRJD-LCYFTJDESA-N
MW361.42 g/mol
LogP2.71
Rot. Bonds3

About 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2040360) has the molecular formula C16H12FN3O2S2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID2040360
Molecular FormulaC16H12FN3O2S2
Molecular Weight361.42 g/mol
Exact Mass361.04
IUPAC Name4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H12FN3O2S2/c1-19-8-2-3-12(19)9-13-15(22)20(16(23)24-13)18-14(21)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,18,21)/b13-9-
InChIKeyFARSPBCBMWSRJD-LCYFTJDESA-N
XLogP2.71
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2040360) is 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FARSPBCBMWSRJD-LCYFTJDESA-N. The full InChI is InChI=1S/C16H12FN3O2S2/c1-19-8-2-3-12(19)9-13-15(22)20(16(23)24-13)18-14(21)10-4-6-11(17)7-5-10/h2-9H,1H3,(H,18,21)/b13-9-.
What are the key properties of 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 361.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2040360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).