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

C25H26N2O3S — CID 23917576

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one (PubChem CID 23917576) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
• PubChem CID: 23917576
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
• SMILES: Cc1c(O)c(CN2CCCC2)cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12
• InChI: InChI=1S/C25H26N2O3S/c1-14(2)23-20(25-26-18-8-4-5-9-19(18)31-25)22(29)17-12-16(13-27-10-6-7-11-27)21(28)15(3)24(17)30-23/h4-5,8-9,12,14,28H,6-7,10-11,13H2,1-3H3
• InChIKey: VAALWFYXJHPVQL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one (CID 23917576) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one is Cc1c(O)c(CN2CCCC2)cc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one?

The InChIKey is VAALWFYXJHPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-14(2)23-20(25-26-18-8-4-5-9-19(18)31-25)22(29)17-12-16(13-27-10-6-7-11-27)21(28)15(3)24(17)30-23/h4-5,8-9,12,14,28H,6-7,10-11,13H2,1-3H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one?

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one has a molecular weight of 434.56 g/mol, XLogP of 5.80, 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)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 23917576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).