4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C20H18Cl2N4OS2 — CID 16941368

IUPAC4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12
InChIInChI=1S/C20H18Cl2N4OS2/c1-2-27-14-4-3-5-15-17(14)24-19(28-15)25-8-10-26(11-9-25)20-23-16-12(21)6-7-13(22)18(16)29-20/h3-7H,2,8-11H2,1H3
InChIKeyQGLYRXLNQKELRQ-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.94
Rot. Bonds4

About 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941368) has the molecular formula C20H18Cl2N4OS2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941368
Molecular FormulaC20H18Cl2N4OS2
Molecular Weight465.43 g/mol
Exact Mass464.03
IUPAC Name4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12
InChIInChI=1S/C20H18Cl2N4OS2/c1-2-27-14-4-3-5-15-17(14)24-19(28-15)25-8-10-26(11-9-25)20-23-16-12(21)6-7-13(22)18(16)29-20/h3-7H,2,8-11H2,1H3
InChIKeyQGLYRXLNQKELRQ-UHFFFAOYSA-N
XLogP5.94
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982462
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 166601701

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941368) is 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12.
What is the InChIKey of 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is QGLYRXLNQKELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS2/c1-2-27-14-4-3-5-15-17(14)24-19(28-15)25-8-10-26(11-9-25)20-23-16-12(21)6-7-13(22)18(16)29-20/h3-7H,2,8-11H2,1H3.
What are the key properties of 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 465.43 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).