(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C24H18N4O2S — CID 2218123

IUPAC(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\NC(=S)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C24H18N4O2S/c1-16-12-13-21(30-16)22-17(15-27(26-22)18-8-4-2-5-9-18)14-20-23(29)28(24(31)25-20)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,31)/b20-14-
InChIKeyUJPQMWGIKHCCRC-ZHZULCJRSA-N
MW426.50 g/mol
LogP4.70
Rot. Bonds4

About (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 2218123) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID2218123
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\NC(=S)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C24H18N4O2S/c1-16-12-13-21(30-16)22-17(15-27(26-22)18-8-4-2-5-9-18)14-20-23(29)28(24(31)25-20)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,31)/b20-14-
InChIKeyUJPQMWGIKHCCRC-ZHZULCJRSA-N
XLogP4.70
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 2218123) is (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\NC(=S)N(c3ccccc3)C2=O)o1.
What is the InChIKey of (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UJPQMWGIKHCCRC-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-16-12-13-21(30-16)22-17(15-27(26-22)18-8-4-2-5-9-18)14-20-23(29)28(24(31)25-20)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,31)/b20-14-.
What are the key properties of (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 426.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2218123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).