2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

C15H13FN2O4S2 — CID 16629473

IUPAC2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C(=O)O
InChIInChI=1S/C15H13FN2O4S2/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-4-2-3-5-10(9)16/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-
InChIKeyYVZNTGOKJBOSCH-WDZFZDKYSA-N
MW368.41 g/mol
LogP1.62
Rot. Bonds5

About 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid

2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (PubChem CID 16629473) has the molecular formula C15H13FN2O4S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
PubChem CID16629473
Molecular FormulaC15H13FN2O4S2
Molecular Weight368.41 g/mol
Exact Mass368.03
IUPAC Name2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C(=O)O
InChIInChI=1S/C15H13FN2O4S2/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-4-2-3-5-10(9)16/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-
InChIKeyYVZNTGOKJBOSCH-WDZFZDKYSA-N
XLogP1.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
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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Related Compounds

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6388437
4-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1364276
N-butan-2-yl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250879
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16629136
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 27425756
2-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629983
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid (CID 16629473) is 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is CC(NC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)C(=O)O.
What is the InChIKey of 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
The InChIKey is YVZNTGOKJBOSCH-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H13FN2O4S2/c1-8(14(21)22)17-12(19)7-18-13(20)11(24-15(18)23)6-9-4-2-3-5-10(9)16/h2-6,8H,7H2,1H3,(H,17,19)(H,21,22)/b11-6-.
What are the key properties of 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid?
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid has a molecular weight of 368.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 16629473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).