3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

C24H15ClFN3O2S — CID 3869257

IUPAC3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(C=C2N=C(c3ccccc3)N(c3nc4cc(Cl)c(F)cc4s3)C2=O)cc1
InChIInChI=1S/C24H15ClFN3O2S/c1-31-16-9-7-14(8-10-16)11-20-23(30)29(22(27-20)15-5-3-2-4-6-15)24-28-19-12-17(25)18(26)13-21(19)32-24/h2-13H,1H3
InChIKeyDSHGEADALXROER-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.93
Rot. Bonds4

About 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 3869257) has the molecular formula C24H15ClFN3O2S and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID3869257
Molecular FormulaC24H15ClFN3O2S
Molecular Weight463.92 g/mol
Exact Mass463.06
IUPAC Name3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(C=C2N=C(c3ccccc3)N(c3nc4cc(Cl)c(F)cc4s3)C2=O)cc1
InChIInChI=1S/C24H15ClFN3O2S/c1-31-16-9-7-14(8-10-16)11-20-23(30)29(22(27-20)15-5-3-2-4-6-15)24-28-19-12-17(25)18(26)13-21(19)32-24/h2-13H,1H3
InChIKeyDSHGEADALXROER-UHFFFAOYSA-N
XLogP5.93
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5100365
5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
CID 3777613
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5471789
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5E)-5-[(4-chlorophenyl)methylidene]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylimidazol-4-one
CID 11188186
3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3564511
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 156601529
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137205917
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 3869257) is 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is COc1ccc(C=C2N=C(c3ccccc3)N(c3nc4cc(Cl)c(F)cc4s3)C2=O)cc1.
What is the InChIKey of 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is DSHGEADALXROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN3O2S/c1-31-16-9-7-14(8-10-16)11-20-23(30)29(22(27-20)15-5-3-2-4-6-15)24-28-19-12-17(25)18(26)13-21(19)32-24/h2-13H,1H3.
What are the key properties of 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 463.92 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 3869257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).