4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one

C23H23N3O3S — CID 167821157

IUPAC4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
SMILESCC(c1nc2ccccc2s1)N1CCN(Cc2cc(=O)oc3cc(O)ccc23)CC1
InChIInChI=1S/C23H23N3O3S/c1-15(23-24-19-4-2-3-5-21(19)30-23)26-10-8-25(9-11-26)14-16-12-22(28)29-20-13-17(27)6-7-18(16)20/h2-7,12-13,15,27H,8-11,14H2,1H3
InChIKeyHXCKEQSZOGGPJX-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.99
Rot. Bonds4

About 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one

4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one (PubChem CID 167821157) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
PubChem CID167821157
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
SMILESCC(c1nc2ccccc2s1)N1CCN(Cc2cc(=O)oc3cc(O)ccc23)CC1
InChIInChI=1S/C23H23N3O3S/c1-15(23-24-19-4-2-3-5-21(19)30-23)26-10-8-25(9-11-26)14-16-12-22(28)29-20-13-17(27)6-7-18(16)20/h2-7,12-13,15,27H,8-11,14H2,1H3
InChIKeyHXCKEQSZOGGPJX-UHFFFAOYSA-N
XLogP3.99
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one (CID 167821157) is 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one is CC(c1nc2ccccc2s1)N1CCN(Cc2cc(=O)oc3cc(O)ccc23)CC1.
What is the InChIKey of 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one?
The InChIKey is HXCKEQSZOGGPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(23-24-19-4-2-3-5-21(19)30-23)26-10-8-25(9-11-26)14-16-12-22(28)29-20-13-17(27)6-7-18(16)20/h2-7,12-13,15,27H,8-11,14H2,1H3.
What are the key properties of 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one?
4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one has a molecular weight of 421.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 167821157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).