(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one

C24H15Cl2N3OS2 — CID 6512767

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1
InChIInChI=1S/C24H15Cl2N3OS2/c25-16-7-5-15(6-8-16)13-19-21(14-31-18-11-9-17(26)10-12-18)28-29(23(19)30)24-27-20-3-1-2-4-22(20)32-24/h1-13H,14H2/b19-13+
InChIKeyWIEOVGWWLSBLMX-CPNJWEJPSA-N
MW496.44 g/mol
LogP7.18
Rot. Bonds5

About (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one

(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one (PubChem CID 6512767) has the molecular formula C24H15Cl2N3OS2 and a molecular weight of 496.44 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
PubChem CID6512767
Molecular FormulaC24H15Cl2N3OS2
Molecular Weight496.44 g/mol
Exact Mass495.00
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1
InChIInChI=1S/C24H15Cl2N3OS2/c25-16-7-5-15(6-8-16)13-19-21(14-31-18-11-9-17(26)10-12-18)28-29(23(19)30)24-27-20-3-1-2-4-22(20)32-24/h1-13H,14H2/b19-13+
InChIKeyWIEOVGWWLSBLMX-CPNJWEJPSA-N
XLogP7.18
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 4011107
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one (CID 6512767) is (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one is O=C1/C(=C/c2ccc(Cl)cc2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one?
The InChIKey is WIEOVGWWLSBLMX-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H15Cl2N3OS2/c25-16-7-5-15(6-8-16)13-19-21(14-31-18-11-9-17(26)10-12-18)28-29(23(19)30)24-27-20-3-1-2-4-22(20)32-24/h1-13H,14H2/b19-13+.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one?
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one has a molecular weight of 496.44 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one is sourced from PubChem (CID 6512767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).