3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one

C26H29N3O3S — CID 1325442

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C26H29N3O3S/c1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29/h5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3
InChIKeyGGLOQCXLCDBRAO-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.78
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one (PubChem CID 1325442) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one
PubChem CID1325442
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one
SMILESCCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C26H29N3O3S/c1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29/h5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3
InChIKeyGGLOQCXLCDBRAO-UHFFFAOYSA-N
XLogP4.78
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylpiperazin-1-yl)methyl]-6-propylchromen-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-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one (CID 1325442) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one is CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(C)CC2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one?
The InChIKey is GGLOQCXLCDBRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29/h5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one has a molecular weight of 463.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one is sourced from PubChem (CID 1325442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).