[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate

C19H20N4O2S — CID 67276495

IUPAC[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1
InChIInChI=1S/C19H20N4O2S/c1-13(24)25-15-4-5-16-17(11-15)26-19(21-16)14-3-6-18(20-12-14)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGSUZCHGXCONFPD-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.04
Rot. Bonds3

About [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate

[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate (PubChem CID 67276495) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate.

Molecular Properties

Compound Name[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
PubChem CID67276495
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1
InChIInChI=1S/C19H20N4O2S/c1-13(24)25-15-4-5-16-17(11-15)26-19(21-16)14-3-6-18(20-12-14)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGSUZCHGXCONFPD-UHFFFAOYSA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate?
The IUPAC name of [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate (CID 67276495) is [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate.
What is the SMILES notation for [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate?
The canonical SMILES for [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3ccc(N4CCN(C)CC4)nc3)sc2c1.
What is the InChIKey of [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate?
The InChIKey is GSUZCHGXCONFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13(24)25-15-4-5-16-17(11-15)26-19(21-16)14-3-6-18(20-12-14)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate?
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate has a molecular weight of 368.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate is sourced from PubChem (CID 67276495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).