(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one

C23H14ClN3OS2 — CID 11351344

IUPAC(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)N=C(Sc2nc3ccccc3s2)N1c1ccccc1
InChIInChI=1S/C23H14ClN3OS2/c24-16-12-10-15(11-13-16)14-19-21(28)27(17-6-2-1-3-7-17)22(25-19)30-23-26-18-8-4-5-9-20(18)29-23/h1-14H/b19-14-
InChIKeyDGOLBMLQZFWWPV-RGEXLXHISA-N
MW447.97 g/mol
LogP6.49
Rot. Bonds3

About (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one

(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one (PubChem CID 11351344) has the molecular formula C23H14ClN3OS2 and a molecular weight of 447.97 g/mol. Its IUPAC name is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one
PubChem CID11351344
Molecular FormulaC23H14ClN3OS2
Molecular Weight447.97 g/mol
Exact Mass447.03
IUPAC Name(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)N=C(Sc2nc3ccccc3s2)N1c1ccccc1
InChIInChI=1S/C23H14ClN3OS2/c24-16-12-10-15(11-13-16)14-19-21(28)27(17-6-2-1-3-7-17)22(25-19)30-23-26-18-8-4-5-9-20(18)29-23/h1-14H/b19-14-
InChIKeyDGOLBMLQZFWWPV-RGEXLXHISA-N
XLogP6.49
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
2-[4-[[2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172984
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
5-benzylidene-3-(5-chloro-1,3-benzothiazol-2-yl)-2-phenylimidazol-4-one
CID 3777613
5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
CID 4060854
3-[(4Z)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoic acid
CID 53270288
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
CID 11203754
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-3-phenylimidazol-4-one
CID 5293429
(5E)-5-benzylidene-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 16544038
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one?
The IUPAC name of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one (CID 11351344) is (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one?
The canonical SMILES for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one is O=C1/C(=C/c2ccc(Cl)cc2)N=C(Sc2nc3ccccc3s2)N1c1ccccc1.
What is the InChIKey of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one?
The InChIKey is DGOLBMLQZFWWPV-RGEXLXHISA-N. The full InChI is InChI=1S/C23H14ClN3OS2/c24-16-12-10-15(11-13-16)14-19-21(28)27(17-6-2-1-3-7-17)22(25-19)30-23-26-18-8-4-5-9-20(18)29-23/h1-14H/b19-14-.
What are the key properties of (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one?
(5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one has a molecular weight of 447.97 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-5-[(4-chlorophenyl)methylidene]-3-phenylimidazol-4-one is sourced from PubChem (CID 11351344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).