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

C21H20N4O2S2 — CID 16812825

IUPAC1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12
InChIInChI=1S/C21H20N4O2S2/c1-2-27-16-4-3-5-17-19(16)23-21(29-17)25-10-8-24(9-11-25)20(26)14-6-7-15-18(12-14)28-13-22-15/h3-7,12-13H,2,8-11H2,1H3
InChIKeyMQFJEHINLQZVOF-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.27
Rot. Bonds4

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

1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16812825) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16812825
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12
InChIInChI=1S/C21H20N4O2S2/c1-2-27-16-4-3-5-17-19(16)23-21(29-17)25-10-8-24(9-11-25)20(26)14-6-7-15-18(12-14)28-13-22-15/h3-7,12-13H,2,8-11H2,1H3
InChIKeyMQFJEHINLQZVOF-UHFFFAOYSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16812825) is 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1cccc2sc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)nc12.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is MQFJEHINLQZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-2-27-16-4-3-5-17-19(16)23-21(29-17)25-10-8-24(9-11-25)20(26)14-6-7-15-18(12-14)28-13-22-15/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 424.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16812825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).