3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

C25H26N2O3S — CID 2129852

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C25H26N2O3S/c1-3-16-13-17-23(29)21(25-26-19-9-5-6-10-20(19)31-25)15(2)30-24(17)18(22(16)28)14-27-11-7-4-8-12-27/h5-6,9-10,13,28H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyGJAJCKRYMOYFAI-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.63
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 2129852) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID2129852
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCCCC2)c1O
InChIInChI=1S/C25H26N2O3S/c1-3-16-13-17-23(29)21(25-26-19-9-5-6-10-20(19)31-25)15(2)30-24(17)18(22(16)28)14-27-11-7-4-8-12-27/h5-6,9-10,13,28H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyGJAJCKRYMOYFAI-UHFFFAOYSA-N
XLogP5.63
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one (CID 2129852) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCCCC2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is GJAJCKRYMOYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-3-16-13-17-23(29)21(25-26-19-9-5-6-10-20(19)31-25)15(2)30-24(17)18(22(16)28)14-27-11-7-4-8-12-27/h5-6,9-10,13,28H,3-4,7-8,11-12,14H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 434.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 2129852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).