7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

C23H21N3O4S — CID 92539156

IUPAC7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H21N3O4S/c27-22(15-29-17-7-5-16-6-8-23(28)30-19(16)13-17)26-11-9-25(10-12-26)14-21-24-18-3-1-2-4-20(18)31-21/h1-8,13H,9-12,14-15H2
InChIKeyZAUMCBXMQTWXKD-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.13
Rot. Bonds5

About 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 92539156) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID92539156
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H21N3O4S/c27-22(15-29-17-7-5-16-6-8-23(28)30-19(16)13-17)26-11-9-25(10-12-26)14-21-24-18-3-1-2-4-20(18)31-21/h1-8,13H,9-12,14-15H2
InChIKeyZAUMCBXMQTWXKD-UHFFFAOYSA-N
XLogP3.13
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (CID 92539156) is 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is ZAUMCBXMQTWXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-22(15-29-17-7-5-16-6-8-23(28)30-19(16)13-17)26-11-9-25(10-12-26)14-21-24-18-3-1-2-4-20(18)31-21/h1-8,13H,9-12,14-15H2.
What are the key properties of 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 435.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 92539156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).