(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C22H23N3O3S — CID 7540089

IUPAC(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C22H23N3O3S/c1-27-17-9-10-18(28-2)21-20(17)23-22(29-21)25-14-12-24(13-15-25)19(26)11-8-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/b11-8+
InChIKeyYWKXXSSIRZVCPX-DHZHZOJOSA-N
MW409.51 g/mol
LogP3.68
Rot. Bonds5

About (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 7540089) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID7540089
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(OC)c2sc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc12
InChIInChI=1S/C22H23N3O3S/c1-27-17-9-10-18(28-2)21-20(17)23-22(29-21)25-14-12-24(13-15-25)19(26)11-8-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/b11-8+
InChIKeyYWKXXSSIRZVCPX-DHZHZOJOSA-N
XLogP3.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.68
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

(E)-N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 44897329
(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 43982506
(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-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983296
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 43982749
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 42524379
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 7540089) is (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(OC)c2sc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc12.
What is the InChIKey of (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YWKXXSSIRZVCPX-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-27-17-9-10-18(28-2)21-20(17)23-22(29-21)25-14-12-24(13-15-25)19(26)11-8-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 409.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 7540089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).