2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H15N3O4S2 — CID 2143575

IUPAC2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S
InChIInChI=1S/C23H15N3O4S2/c27-20(28)13-25-22(29)19(32-23(25)31)11-15-12-26(16-7-2-1-3-8-16)24-21(15)18-10-14-6-4-5-9-17(14)30-18/h1-12H,13H2,(H,27,28)/b19-11-
InChIKeyALOGGYZHEGISPI-ODLFYWEKSA-N
MW461.52 g/mol
LogP4.57
Rot. Bonds5

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

2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2143575) has the molecular formula C23H15N3O4S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2143575
Molecular FormulaC23H15N3O4S2
Molecular Weight461.52 g/mol
Exact Mass461.05
IUPAC Name2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S
InChIInChI=1S/C23H15N3O4S2/c27-20(28)13-25-22(29)19(32-23(25)31)11-15-12-26(16-7-2-1-3-8-16)24-21(15)18-10-14-6-4-5-9-17(14)30-18/h1-12H,13H2,(H,27,28)/b19-11-
InChIKeyALOGGYZHEGISPI-ODLFYWEKSA-N
XLogP4.57
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.57
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'}

Analyze 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

(2E)-3-(3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 805325
[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methanol
CID 740225
3-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 876610
3-(1-benzofuran-2-yl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 976452
N-benzyl-N-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-furamide
CID 1288057
3-({[3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1289171
4-[[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121569
4-[Benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
CID 2121573
3-benzyl-2-[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2873894
3-(Furan-2-ylmethyl)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-1,3-thiazolidin-4-one
CID 3236880
methyl 1-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16188798
(E)-1-(1-benzofuran-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 5984312

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2143575) is 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ALOGGYZHEGISPI-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H15N3O4S2/c27-20(28)13-25-22(29)19(32-23(25)31)11-15-12-26(16-7-2-1-3-8-16)24-21(15)18-10-14-6-4-5-9-17(14)30-18/h1-12H,13H2,(H,27,28)/b19-11-.
What are the key properties of 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 461.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2143575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).