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

C22H20N2O3S — CID 135399387

IUPAC3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O3S/c25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24/h2-3,6-9,12,25H,1,4-5,10-11,13H2
InChIKeyWAIRTCPWJZEOEL-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.76
Rot. Bonds3

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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 135399387) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID135399387
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O3S/c25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24/h2-3,6-9,12,25H,1,4-5,10-11,13H2
InChIKeyWAIRTCPWJZEOEL-UHFFFAOYSA-N
XLogP4.76
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.76
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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Related Compounds

7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
2-amino-8-(azepan-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-4-one;hydrochloride
CID 102565190
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)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 136887119
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (CID 135399387) is 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is WAIRTCPWJZEOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-18-9-8-14-12-15(21-23-17-6-2-3-7-19(17)28-21)22(26)27-20(14)16(18)13-24-10-4-1-5-11-24/h2-3,6-9,12,25H,1,4-5,10-11,13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 392.48 g/mol, XLogP of 4.76, 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-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 135399387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).