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

C23H14ClN3O2S — CID 3564511

IUPAC3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2O)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C23H14ClN3O2S/c24-16-10-11-20-17(13-16)26-23(30-20)27-21(14-6-2-1-3-7-14)25-18(22(27)29)12-15-8-4-5-9-19(15)28/h1-13,28H
InChIKeyDWOHPJKGRLQQHJ-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.49
Rot. Bonds3

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

3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 3564511) has the molecular formula C23H14ClN3O2S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID3564511
Molecular FormulaC23H14ClN3O2S
Molecular Weight431.90 g/mol
Exact Mass431.05
IUPAC Name3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2O)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C23H14ClN3O2S/c24-16-10-11-20-17(13-16)26-23(30-20)27-21(14-6-2-1-3-7-14)25-18(22(27)29)12-15-8-4-5-9-19(15)28/h1-13,28H
InChIKeyDWOHPJKGRLQQHJ-UHFFFAOYSA-N
XLogP5.49
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
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

(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 5471774
5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
CID 3777613
3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3869257
3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5100365
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[2-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2-sulfanylideneethanethioyl]-2-phenylimidazol-4-one
CID 45041856
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 26476138
(5E)-5-[(2-hydroxyphenyl)methylidene]-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
CID 70689732
(5E)-5-[(4-chlorophenyl)methylidene]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylimidazol-4-one
CID 11188186
N-[4-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476937
(5Z)-2-(4-chlorophenyl)-5-[(2-fluorophenyl)methylidene]-3-(4-hydroxyphenyl)imidazol-4-one
CID 1273357
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1335990

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 3564511) is 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is O=C1C(=Cc2ccccc2O)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is DWOHPJKGRLQQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2S/c24-16-10-11-20-17(13-16)26-23(30-20)27-21(14-6-2-1-3-7-14)25-18(22(27)29)12-15-8-4-5-9-19(15)28/h1-13,28H.
What are the key properties of 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 431.90 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 3564511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).