2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole

C21H22N4O2S2 — CID 16941357

IUPAC2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4nc5ccc(OC)cc5s4)CC3)nc12
InChIInChI=1S/C21H22N4O2S2/c1-3-27-16-5-4-6-17-19(16)23-21(28-17)25-11-9-24(10-12-25)20-22-15-8-7-14(26-2)13-18(15)29-20/h4-8,13H,3,9-12H2,1-2H3
InChIKeyITWDWEIPTGNYQU-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.64
Rot. Bonds5

About 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole

2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole (PubChem CID 16941357) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
PubChem CID16941357
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
SMILESCCOc1cccc2sc(N3CCN(c4nc5ccc(OC)cc5s4)CC3)nc12
InChIInChI=1S/C21H22N4O2S2/c1-3-27-16-5-4-6-17-19(16)23-21(28-17)25-11-9-24(10-12-25)20-22-15-8-7-14(26-2)13-18(15)29-20/h4-8,13H,3,9-12H2,1-2H3
InChIKeyITWDWEIPTGNYQU-UHFFFAOYSA-N
XLogP4.64
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole (CID 16941357) is 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole is CCOc1cccc2sc(N3CCN(c4nc5ccc(OC)cc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?
The InChIKey is ITWDWEIPTGNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-27-16-5-4-6-17-19(16)23-21(28-17)25-11-9-24(10-12-25)20-22-15-8-7-14(26-2)13-18(15)29-20/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole has a molecular weight of 426.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 16941357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).