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

C22H20N2O3S — CID 5349628

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESCc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O3S/c1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h2-3,6-9,25H,4-5,10-12H2,1H3
InChIKeyAQRVLANKVSZHSJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.68
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one (PubChem CID 5349628) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
PubChem CID5349628
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESCc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O3S/c1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h2-3,6-9,25H,4-5,10-12H2,1H3
InChIKeyAQRVLANKVSZHSJ-UHFFFAOYSA-N
XLogP4.68
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.68
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)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one (CID 5349628) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one is Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The InChIKey is AQRVLANKVSZHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-13-19(22-23-16-6-2-3-7-18(16)28-22)20(26)14-8-9-17(25)15(21(14)27-13)12-24-10-4-5-11-24/h2-3,6-9,25H,4-5,10-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one has a molecular weight of 392.48 g/mol, XLogP of 4.68, 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-(pyrrolidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 5349628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).