(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one

C26H25N3OS — CID 99888574

IUPAC(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C\C2=C/C(=C3/C(=O)N(c4ccccc4)N=C3C)CCC2)Sc2ccccc21
InChIInChI=1S/C26H25N3OS/c1-3-28-22-14-7-8-15-23(22)31-24(28)17-19-10-9-11-20(16-19)25-18(2)27-29(26(25)30)21-12-5-4-6-13-21/h4-8,12-17H,3,9-11H2,1-2H3/b24-17+,25-20+
InChIKeySMZRSLLUDOBAJR-BLDYYXTJSA-N
MW427.57 g/mol
LogP6.29
Rot. Bonds3

About (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 99888574) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID99888574
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C\C2=C/C(=C3/C(=O)N(c4ccccc4)N=C3C)CCC2)Sc2ccccc21
InChIInChI=1S/C26H25N3OS/c1-3-28-22-14-7-8-15-23(22)31-24(28)17-19-10-9-11-20(16-19)25-18(2)27-29(26(25)30)21-12-5-4-6-13-21/h4-8,12-17H,3,9-11H2,1-2H3/b24-17+,25-20+
InChIKeySMZRSLLUDOBAJR-BLDYYXTJSA-N
XLogP6.29
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44669264
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 3472472
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
CID 67743863
(2E,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 3094400
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7101740
4-(1-ethyl-6-methylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
CID 773819
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 3838138
N-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-2-en-1-yl]-N-methylaniline
CID 173271639
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 154396187
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
CID 44669413
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one (CID 99888574) is (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one is CCN1/C(=C\C2=C/C(=C3/C(=O)N(c4ccccc4)N=C3C)CCC2)Sc2ccccc21.
What is the InChIKey of (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is SMZRSLLUDOBAJR-BLDYYXTJSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-3-28-22-14-7-8-15-23(22)31-24(28)17-19-10-9-11-20(16-19)25-18(2)27-29(26(25)30)21-12-5-4-6-13-21/h4-8,12-17H,3,9-11H2,1-2H3/b24-17+,25-20+.
What are the key properties of (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 427.57 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 99888574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).