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

C23H22N2O3S — CID 1390755

IUPAC3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCC2)c1O
InChIInChI=1S/C23H22N2O3S/c1-2-14-11-15-21(27)17(23-24-18-7-3-4-8-19(18)29-23)13-28-22(15)16(20(14)26)12-25-9-5-6-10-25/h3-4,7-8,11,13,26H,2,5-6,9-10,12H2,1H3
InChIKeyLHGKFYKFKRVSGQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.93
Rot. Bonds4

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

3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one (PubChem CID 1390755) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
PubChem CID1390755
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCC2)c1O
InChIInChI=1S/C23H22N2O3S/c1-2-14-11-15-21(27)17(23-24-18-7-3-4-8-19(18)29-23)13-28-22(15)16(20(14)26)12-25-9-5-6-10-25/h3-4,7-8,11,13,26H,2,5-6,9-10,12H2,1H3
InChIKeyLHGKFYKFKRVSGQ-UHFFFAOYSA-N
XLogP4.93
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.93
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-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one (CID 1390755) is 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCC2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
The InChIKey is LHGKFYKFKRVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-2-14-11-15-21(27)17(23-24-18-7-3-4-8-19(18)29-23)13-28-22(15)16(20(14)26)12-25-9-5-6-10-25/h3-4,7-8,11,13,26H,2,5-6,9-10,12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one?
3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one has a molecular weight of 406.51 g/mol, XLogP of 4.93, 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-8-(pyrrolidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 1390755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).