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

C25H28N2O3S — CID 136753014

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C25H28N2O3S/c1-3-5-13-27(14-6-4-2)16-19-21(28)12-11-17-15-18(25(29)30-23(17)19)24-26-20-9-7-8-10-22(20)31-24/h7-12,15,28H,3-6,13-14,16H2,1-2H3
InChIKeyHLTXPDNCHXQNNI-UHFFFAOYSA-N
MW436.58 g/mol
LogP6.18
Rot. Bonds9

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

3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one (PubChem CID 136753014) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
PubChem CID136753014
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C25H28N2O3S/c1-3-5-13-27(14-6-4-2)16-19-21(28)12-11-17-15-18(25(29)30-23(17)19)24-26-20-9-7-8-10-22(20)31-24/h7-12,15,28H,3-6,13-14,16H2,1-2H3
InChIKeyHLTXPDNCHXQNNI-UHFFFAOYSA-N
XLogP6.18
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.18
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

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
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-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
3-(1,3-benzothiazol-2-yl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-2-propan-2-ylchromen-4-one
CID 23973608
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
3-(1,3-benzothiazol-2-yl)-7-(dibutylamino)chromene-2-thione
CID 54502674
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one (CID 136753014) is 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one is CCCCN(CCCC)Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one?
The InChIKey is HLTXPDNCHXQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-5-13-27(14-6-4-2)16-19-21(28)12-11-17-15-18(25(29)30-23(17)19)24-26-20-9-7-8-10-22(20)31-24/h7-12,15,28H,3-6,13-14,16H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one has a molecular weight of 436.58 g/mol, XLogP of 6.18, 9 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)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 136753014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).