5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one

C23H14ClN3OS — CID 3777613

IUPAC5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C23H14ClN3OS/c24-17-11-12-20-18(14-17)26-23(29-20)27-21(16-9-5-2-6-10-16)25-19(22(27)28)13-15-7-3-1-4-8-15/h1-14H
InChIKeyTTYXTXIWLVPUHB-UHFFFAOYSA-N
MW415.91 g/mol
LogP5.78
Rot. Bonds3

About 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one

5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one (PubChem CID 3777613) has the molecular formula C23H14ClN3OS and a molecular weight of 415.91 g/mol. Its IUPAC name is 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
PubChem CID3777613
Molecular FormulaC23H14ClN3OS
Molecular Weight415.91 g/mol
Exact Mass415.05
IUPAC Name5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C23H14ClN3OS/c24-17-11-12-20-18(14-17)26-23(29-20)27-21(16-9-5-2-6-10-16)25-19(22(27)28)13-15-7-3-1-4-8-15/h1-14H
InChIKeyTTYXTXIWLVPUHB-UHFFFAOYSA-N
XLogP5.78
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.91
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3564511
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)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 5471774
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-phenylimidazol-4-one
CID 26476887
5-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 5026373
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 26476241
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
(5E)-5-benzylidene-3-[(E)-(4-chlorophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 20845059

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one?
The IUPAC name of 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one (CID 3777613) is 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one.
What is the SMILES notation for 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one?
The canonical SMILES for 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one is O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one?
The InChIKey is TTYXTXIWLVPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3OS/c24-17-11-12-20-18(14-17)26-23(29-20)27-21(16-9-5-2-6-10-16)25-19(22(27)28)13-15-7-3-1-4-8-15/h1-14H.
What are the key properties of 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one?
5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one has a molecular weight of 415.91 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one is sourced from PubChem (CID 3777613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).