(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C21H12FN3O2S2 — CID 26494850

IUPAC(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1F
InChIInChI=1S/C21H12FN3O2S2/c22-13-5-1-3-7-16(13)25-20(26)15(24-21(25)28)11-12-9-10-17(27-12)19-23-14-6-2-4-8-18(14)29-19/h1-11H,(H,24,28)/b15-11+
InChIKeyZCVDDCACUHXGMQ-RVDMUPIBSA-N
MW421.48 g/mol
LogP4.96
Rot. Bonds3

About (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 26494850) has the molecular formula C21H12FN3O2S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID26494850
Molecular FormulaC21H12FN3O2S2
Molecular Weight421.48 g/mol
Exact Mass421.04
IUPAC Name(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1F
InChIInChI=1S/C21H12FN3O2S2/c22-13-5-1-3-7-16(13)25-20(26)15(24-21(25)28)11-12-9-10-17(27-12)19-23-14-6-2-4-8-18(14)29-19/h1-11H,(H,24,28)/b15-11+
InChIKeyZCVDDCACUHXGMQ-RVDMUPIBSA-N
XLogP4.96
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.96
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 (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 26494850) is (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(-c3nc4ccccc4s3)o2)NC(=S)N1c1ccccc1F.
What is the InChIKey of (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZCVDDCACUHXGMQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H12FN3O2S2/c22-13-5-1-3-7-16(13)25-20(26)15(24-21(25)28)11-12-9-10-17(27-12)19-23-14-6-2-4-8-18(14)29-19/h1-11H,(H,24,28)/b15-11+.
What are the key properties of (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 421.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 26494850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).