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

C24H16F2N4O4S2 — CID 58642255

IUPAC4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-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(F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H16F2N4O4S2/c25-16-5-4-13(10-17(16)26)18-3-1-2-14(28-18)12-20-22(32)30(24(35)36-20)9-7-21(31)29-15-6-8-27-19(11-15)23(33)34/h1-6,8,10-12H,7,9H2,(H,33,34)(H,27,29,31)/b20-12-
InChIKeyJQQZZNNPLZYWKY-NDENLUEZSA-N
MW526.55 g/mol
LogP4.35
Rot. Bonds7

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

4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (PubChem CID 58642255) has the molecular formula C24H16F2N4O4S2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid
PubChem CID58642255
Molecular FormulaC24H16F2N4O4S2
Molecular Weight526.55 g/mol
Exact Mass526.06
IUPAC Name4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-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(F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H16F2N4O4S2/c25-16-5-4-13(10-17(16)26)18-3-1-2-14(28-18)12-20-22(32)30(24(35)36-20)9-7-21(31)29-15-6-8-27-19(11-15)23(33)34/h1-6,8,10-12H,7,9H2,(H,33,34)(H,27,29,31)/b20-12-
InChIKeyJQQZZNNPLZYWKY-NDENLUEZSA-N
XLogP4.35
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.35
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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid (CID 58642255) is 4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(F)c3)n2)SC1=S)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
The InChIKey is JQQZZNNPLZYWKY-NDENLUEZSA-N. The full InChI is InChI=1S/C24H16F2N4O4S2/c25-16-5-4-13(10-17(16)26)18-3-1-2-14(28-18)12-20-22(32)30(24(35)36-20)9-7-21(31)29-15-6-8-27-19(11-15)23(33)34/h1-6,8,10-12H,7,9H2,(H,33,34)(H,27,29,31)/b20-12-.
What are the key properties of 4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid?
4-[3-[(5Z)-5-[[6-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid has a molecular weight of 526.55 g/mol, XLogP of 4.35, 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-(3,4-difluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 58642255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).