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

C21H20N2O5S — CID 135416505

IUPAC3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
SMILESO=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,24-26H,7-10,12H2
InChIKeyJPUPOZFSPRTBRC-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.56
Rot. Bonds7

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

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one (PubChem CID 135416505) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
PubChem CID135416505
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
SMILESO=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,24-26H,7-10,12H2
InChIKeyJPUPOZFSPRTBRC-UHFFFAOYSA-N
XLogP2.56
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one (CID 135416505) is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one is O=c1oc2c(CN(CCO)CCO)c(O)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
The InChIKey is JPUPOZFSPRTBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-9-7-23(8-10-25)12-15-17(26)6-5-13-11-14(21(27)28-19(13)15)20-22-16-3-1-2-4-18(16)29-20/h1-6,11,24-26H,7-10,12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one has a molecular weight of 412.47 g/mol, XLogP of 2.56, 7 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]-7-hydroxychromen-2-one is sourced from PubChem (CID 135416505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).