1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone

C20H19Cl2N3O2S2 — CID 41074436

IUPAC1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H19Cl2N3O2S2/c1-27-16-7-6-15(22)19-18(16)23-20(29-19)25-10-8-24(9-11-25)17(26)12-28-14-4-2-13(21)3-5-14/h2-7H,8-12H2,1H3
InChIKeyUMEPUCPHBOCLAP-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone (PubChem CID 41074436) has the molecular formula C20H19Cl2N3O2S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
PubChem CID41074436
Molecular FormulaC20H19Cl2N3O2S2
Molecular Weight468.43 g/mol
Exact Mass467.03
IUPAC Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)nc12
InChIInChI=1S/C20H19Cl2N3O2S2/c1-27-16-7-6-15(22)19-18(16)23-20(29-19)25-10-8-24(9-11-25)17(26)12-28-14-4-2-13(21)3-5-14/h2-7H,8-12H2,1H3
InChIKeyUMEPUCPHBOCLAP-UHFFFAOYSA-N
XLogP5.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
1-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 41325523
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43994858
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
2-(4-chlorophenyl)sulfanyl-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116390
3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
N'-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanylacetohydrazide
CID 41074275
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
2-(4-chlorophenyl)sulfanyl-1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116458
N-benzyl-4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone (CID 41074436) is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone is COc1ccc(Cl)c2sc(N3CCN(C(=O)CSc4ccc(Cl)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
The InChIKey is UMEPUCPHBOCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S2/c1-27-16-7-6-15(22)19-18(16)23-20(29-19)25-10-8-24(9-11-25)17(26)12-28-14-4-2-13(21)3-5-14/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone?
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone has a molecular weight of 468.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 41074436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).