3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one

C23H24N2O5S — CID 23775491

IUPAC3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
SMILESCCc1oc2c(CN(CCO)CCO)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O5S/c1-2-18-20(23-24-16-5-3-4-6-19(16)31-23)21(29)14-7-8-17(28)15(22(14)30-18)13-25(9-11-26)10-12-27/h3-8,26-28H,2,9-13H2,1H3
InChIKeyQMKMHYFWNQRIKO-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.12
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one (PubChem CID 23775491) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
PubChem CID23775491
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
SMILESCCc1oc2c(CN(CCO)CCO)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O5S/c1-2-18-20(23-24-16-5-3-4-6-19(16)31-23)21(29)14-7-8-17(28)15(22(14)30-18)13-25(9-11-26)10-12-27/h3-8,26-28H,2,9-13H2,1H3
InChIKeyQMKMHYFWNQRIKO-UHFFFAOYSA-N
XLogP3.12
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one (CID 23775491) is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one is CCc1oc2c(CN(CCO)CCO)c(O)ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one?
The InChIKey is QMKMHYFWNQRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-2-18-20(23-24-16-5-3-4-6-19(16)31-23)21(29)14-7-8-17(28)15(22(14)30-18)13-25(9-11-26)10-12-27/h3-8,26-28H,2,9-13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one?
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one has a molecular weight of 440.52 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one is sourced from PubChem (CID 23775491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).