4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid

C25H16F4N4O4S2 — CID 58642525

IUPAC4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(-c3ccc(F)c(C(F)(F)F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C25H16F4N4O4S2/c26-17-5-4-13(10-16(17)25(27,28)29)18-3-1-2-14(31-18)12-20-22(35)33(24(38)39-20)9-7-21(34)32-15-6-8-30-19(11-15)23(36)37/h1-6,8,10-12H,7,9H2,(H,36,37)(H,30,32,34)/b20-12-
InChIKeyZKGTUAFZOFUKTF-NDENLUEZSA-N
MW576.55 g/mol
LogP5.23
Rot. Bonds7

About 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid

4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (PubChem CID 58642525) has the molecular formula C25H16F4N4O4S2 and a molecular weight of 576.55 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
PubChem CID58642525
Molecular FormulaC25H16F4N4O4S2
Molecular Weight576.55 g/mol
Exact Mass576.05
IUPAC Name4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(-c3ccc(F)c(C(F)(F)F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C25H16F4N4O4S2/c26-17-5-4-13(10-16(17)25(27,28)29)18-3-1-2-14(31-18)12-20-22(35)33(24(38)39-20)9-7-21(34)32-15-6-8-30-19(11-15)23(36)37/h1-6,8,10-12H,7,9H2,(H,36,37)(H,30,32,34)/b20-12-
InChIKeyZKGTUAFZOFUKTF-NDENLUEZSA-N
XLogP5.23
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (CID 58642525) is 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cccc(-c3ccc(F)c(C(F)(F)F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The InChIKey is ZKGTUAFZOFUKTF-NDENLUEZSA-N. The full InChI is InChI=1S/C25H16F4N4O4S2/c26-17-5-4-13(10-16(17)25(27,28)29)18-3-1-2-14(31-18)12-20-22(35)33(24(38)39-20)9-7-21(34)32-15-6-8-30-19(11-15)23(36)37/h1-6,8,10-12H,7,9H2,(H,36,37)(H,30,32,34)/b20-12-.
What are the key properties of 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid has a molecular weight of 576.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5Z)-5-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).