(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C20H21N3O2S2 — CID 7292622

IUPAC(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12
InChIInChI=1S/C20H21N3O2S2/c1-2-25-16-6-3-7-17-19(16)21-20(27-17)23-12-10-22(11-13-23)18(24)9-8-15-5-4-14-26-15/h3-9,14H,2,10-13H2,1H3/b9-8+
InChIKeyPBWXCNBKRSLSAK-CMDGGOBGSA-N
MW399.54 g/mol
LogP4.12
Rot. Bonds5

About (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 7292622) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID7292622
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12
InChIInChI=1S/C20H21N3O2S2/c1-2-25-16-6-3-7-17-19(16)21-20(27-17)23-12-10-22(11-13-23)18(24)9-8-15-5-4-14-26-15/h3-9,14H,2,10-13H2,1H3/b9-8+
InChIKeyPBWXCNBKRSLSAK-CMDGGOBGSA-N
XLogP4.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
(E)-1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292665
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494435
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 7539470
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 7292622) is (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CCOc1cccc2sc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc12.
What is the InChIKey of (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PBWXCNBKRSLSAK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-2-25-16-6-3-7-17-19(16)21-20(27-17)23-12-10-22(11-13-23)18(24)9-8-15-5-4-14-26-15/h3-9,14H,2,10-13H2,1H3/b9-8+.
What are the key properties of (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 399.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 7292622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).