2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H12F2N4O3S2 — CID 24797012

IUPAC2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3F)nc2-c2cccnc2)SC1=S
InChIInChI=1S/C20H12F2N4O3S2/c21-13-3-4-15(14(22)7-13)26-9-12(18(24-26)11-2-1-5-23-8-11)6-16-19(29)25(10-17(27)28)20(30)31-16/h1-9H,10H2,(H,27,28)/b16-6-
InChIKeyXODCELGRYWYGSN-SOFYXZRVSA-N
MW458.47 g/mol
LogP3.50
Rot. Bonds5

About 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 24797012) has the molecular formula C20H12F2N4O3S2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID24797012
Molecular FormulaC20H12F2N4O3S2
Molecular Weight458.47 g/mol
Exact Mass458.03
IUPAC Name2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3F)nc2-c2cccnc2)SC1=S
InChIInChI=1S/C20H12F2N4O3S2/c21-13-3-4-15(14(22)7-13)26-9-12(18(24-26)11-2-1-5-23-8-11)6-16-19(29)25(10-17(27)28)20(30)31-16/h1-9H,10H2,(H,27,28)/b16-6-
InChIKeyXODCELGRYWYGSN-SOFYXZRVSA-N
XLogP3.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 24797012) is 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3F)nc2-c2cccnc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XODCELGRYWYGSN-SOFYXZRVSA-N. The full InChI is InChI=1S/C20H12F2N4O3S2/c21-13-3-4-15(14(22)7-13)26-9-12(18(24-26)11-2-1-5-23-8-11)6-16-19(29)25(10-17(27)28)20(30)31-16/h1-9H,10H2,(H,27,28)/b16-6-.
What are the key properties of 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 458.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 24797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).