(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one

C21H19Cl2N3OS — CID 72699329

IUPAC(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3OS/c22-17-7-6-16(12-18(17)23)13-19-20(27)24-21(28-19)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/b19-13-
InChIKeyAODKDARMQYVHMZ-UYRXBGFRSA-N
MW432.38 g/mol
LogP4.78
Rot. Bonds3

About (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 72699329) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID72699329
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3OS/c22-17-7-6-16(12-18(17)23)13-19-20(27)24-21(28-19)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/b19-13-
InChIKeyAODKDARMQYVHMZ-UYRXBGFRSA-N
XLogP4.78
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one (CID 72699329) is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is AODKDARMQYVHMZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c22-17-7-6-16(12-18(17)23)13-19-20(27)24-21(28-19)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/b19-13-.
What are the key properties of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 432.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 72699329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).