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

C21H18N2O3S — CID 135468860

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCC3)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S/c24-17-8-7-13-11-14(20-22-16-5-1-2-6-18(16)27-20)21(25)26-19(13)15(17)12-23-9-3-4-10-23/h1-2,5-8,11,24H,3-4,9-10,12H2
InChIKeyHZEKOSIRUTVOOR-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.37
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 135468860) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID135468860
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCC3)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N2O3S/c24-17-8-7-13-11-14(20-22-16-5-1-2-6-18(16)27-20)21(25)26-19(13)15(17)12-23-9-3-4-10-23/h1-2,5-8,11,24H,3-4,9-10,12H2
InChIKeyHZEKOSIRUTVOOR-UHFFFAOYSA-N
XLogP4.37
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 135468860) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one is O=c1oc2c(CN3CCCC3)c(O)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is HZEKOSIRUTVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-17-8-7-13-11-14(20-22-16-5-1-2-6-18(16)27-20)21(25)26-19(13)15(17)12-23-9-3-4-10-23/h1-2,5-8,11,24H,3-4,9-10,12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.37, 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-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 135468860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).