2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C21H13F2N3O3S2 — CID 24797013

IUPAC2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)SC1=S
InChIInChI=1S/C21H13F2N3O3S2/c22-14-3-1-12(2-4-14)19-13(10-26(24-19)16-7-5-15(23)6-8-16)9-17-20(29)25(11-18(27)28)21(30)31-17/h1-10H,11H2,(H,27,28)/b17-9-
InChIKeyHKHJWHYNEFUCJV-MFOYZWKCSA-N
MW457.48 g/mol
LogP4.10
Rot. Bonds5

About 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 24797013) has the molecular formula C21H13F2N3O3S2 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID24797013
Molecular FormulaC21H13F2N3O3S2
Molecular Weight457.48 g/mol
Exact Mass457.04
IUPAC Name2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)SC1=S
InChIInChI=1S/C21H13F2N3O3S2/c22-14-3-1-12(2-4-14)19-13(10-26(24-19)16-7-5-15(23)6-8-16)9-17-20(29)25(11-18(27)28)21(30)31-17/h1-10H,11H2,(H,27,28)/b17-9-
InChIKeyHKHJWHYNEFUCJV-MFOYZWKCSA-N
XLogP4.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 24797013) is 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-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)cc3)nc2-c2ccc(F)cc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HKHJWHYNEFUCJV-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H13F2N3O3S2/c22-14-3-1-12(2-4-14)19-13(10-26(24-19)16-7-5-15(23)6-8-16)9-17-20(29)25(11-18(27)28)21(30)31-17/h1-10H,11H2,(H,27,28)/b17-9-.
What are the key properties of 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 457.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[1,3-bis(4-fluorophenyl)pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 24797013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).