3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

C24H24N2O3S — CID 5349600

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCc1oc2c(CN3CCC(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H24N2O3S/c1-14-9-11-26(12-10-14)13-17-19(27)8-7-16-22(28)21(15(2)29-23(16)17)24-25-18-5-3-4-6-20(18)30-24/h3-8,14,27H,9-13H2,1-2H3
InChIKeyFUTJYHVXSCCQDJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.32
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one (PubChem CID 5349600) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
PubChem CID5349600
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one
SMILESCc1oc2c(CN3CCC(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H24N2O3S/c1-14-9-11-26(12-10-14)13-17-19(27)8-7-16-22(28)21(15(2)29-23(16)17)24-25-18-5-3-4-6-20(18)30-24/h3-8,14,27H,9-13H2,1-2H3
InChIKeyFUTJYHVXSCCQDJ-UHFFFAOYSA-N
XLogP5.32
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one (CID 5349600) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one is Cc1oc2c(CN3CCC(C)CC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
The InChIKey is FUTJYHVXSCCQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-14-9-11-26(12-10-14)13-17-19(27)8-7-16-22(28)21(15(2)29-23(16)17)24-25-18-5-3-4-6-20(18)30-24/h3-8,14,27H,9-13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one has a molecular weight of 420.53 g/mol, XLogP of 5.32, 3 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)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 5349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).