3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one

C24H26N2O5S — CID 23973608

IUPAC3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
SMILESCC(C)c1oc2c(CN(CCO)CCO)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H26N2O5S/c1-14(2)22-20(24-25-17-5-3-4-6-19(17)32-24)21(30)15-7-8-18(29)16(23(15)31-22)13-26(9-11-27)10-12-28/h3-8,14,27-29H,9-13H2,1-2H3
InChIKeyLOICQDCMLHPGCV-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.69
Rot. Bonds8

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

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one (PubChem CID 23973608) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
PubChem CID23973608
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
SMILESCC(C)c1oc2c(CN(CCO)CCO)c(O)ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H26N2O5S/c1-14(2)22-20(24-25-17-5-3-4-6-19(17)32-24)21(30)15-7-8-18(29)16(23(15)31-22)13-26(9-11-27)10-12-28/h3-8,14,27-29H,9-13H2,1-2H3
InChIKeyLOICQDCMLHPGCV-UHFFFAOYSA-N
XLogP3.69
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.69
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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Related Compounds

3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-2-ethyl-7-hydroxychromen-4-one
CID 23775491
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 23889608
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 23917576
3-(1,3-benzothiazol-2-yl)-8-[(dimethylazaniumyl)methyl]-2-methyl-4-oxochromen-7-olate
CID 1426994
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
CID 136912374
3-(1,3-benzothiazol-2-yl)-6-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2-propan-2-ylchromen-4-one
CID 23889604
3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
CID 1425207
8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one
CID 2129846
3-(1,3-benzothiazol-2-yl)-2-methyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 3911941

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one (CID 23973608) is 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one is CC(C)c1oc2c(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]-7-hydroxy-2-propan-2-ylchromen-4-one?
The InChIKey is LOICQDCMLHPGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-14(2)22-20(24-25-17-5-3-4-6-19(17)32-24)21(30)15-7-8-18(29)16(23(15)31-22)13-26(9-11-27)10-12-28/h3-8,14,27-29H,9-13H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one?
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one has a molecular weight of 454.55 g/mol, XLogP of 3.69, 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]-7-hydroxy-2-propan-2-ylchromen-4-one is sourced from PubChem (CID 23973608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).