(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H19Cl2N3O2S — CID 43983118

IUPAC(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12
InChIInChI=1S/C20H19Cl2N3O2S/c1-2-27-16-4-3-5-17-18(16)23-20(28-17)25-8-6-24(7-9-25)19(26)13-10-14(21)12-15(22)11-13/h3-5,10-12H,2,6-9H2,1H3
InChIKeyMYSQTFMRDMRJNS-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.96
Rot. Bonds4

About (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43983118) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43983118
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12
InChIInChI=1S/C20H19Cl2N3O2S/c1-2-27-16-4-3-5-17-18(16)23-20(28-17)25-8-6-24(7-9-25)19(26)13-10-14(21)12-15(22)11-13/h3-5,10-12H,2,6-9H2,1H3
InChIKeyMYSQTFMRDMRJNS-UHFFFAOYSA-N
XLogP4.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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
(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982462
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 43983107

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43983118) is (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1cccc2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12.
What is the InChIKey of (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is MYSQTFMRDMRJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-2-27-16-4-3-5-17-18(16)23-20(28-17)25-8-6-24(7-9-25)19(26)13-10-14(21)12-15(22)11-13/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 436.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43983118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).