2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

C26H27N3O3S — CID 4868098

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc2c1OC(C)C(C=C1SC(N3CCN(Cc4ccccc4)CC3)=NC1=O)=C2
InChIInChI=1S/C26H27N3O3S/c1-18-21(15-20-9-6-10-22(31-2)24(20)32-18)16-23-25(30)27-26(33-23)29-13-11-28(12-14-29)17-19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyBEYPFBSEUVKIAK-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 4868098) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
PubChem CID4868098
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc2c1OC(C)C(C=C1SC(N3CCN(Cc4ccccc4)CC3)=NC1=O)=C2
InChIInChI=1S/C26H27N3O3S/c1-18-21(15-20-9-6-10-22(31-2)24(20)32-18)16-23-25(30)27-26(33-23)29-13-11-28(12-14-29)17-19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyBEYPFBSEUVKIAK-UHFFFAOYSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (CID 4868098) is 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is COc1cccc2c1OC(C)C(C=C1SC(N3CCN(Cc4ccccc4)CC3)=NC1=O)=C2.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is BEYPFBSEUVKIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18-21(15-20-9-6-10-22(31-2)24(20)32-18)16-23-25(30)27-26(33-23)29-13-11-28(12-14-29)17-19-7-4-3-5-8-19/h3-10,15-16,18H,11-14,17H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 461.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4868098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).