3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one

C24H22N6O2S — CID 59685525

IUPAC3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
SMILESCN(C)c1nc(Cc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc(N(C)C)n1
InChIInChI=1S/C24H22N6O2S/c1-29(2)23-26-20(27-24(28-23)30(3)4)12-14-9-10-15-13-16(22(31)32-18(15)11-14)21-25-17-7-5-6-8-19(17)33-21/h5-11,13H,12H2,1-4H3
InChIKeyPZHQOWJIGJLTIY-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.98
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one (PubChem CID 59685525) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
PubChem CID59685525
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one
SMILESCN(C)c1nc(Cc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc(N(C)C)n1
InChIInChI=1S/C24H22N6O2S/c1-29(2)23-26-20(27-24(28-23)30(3)4)12-14-9-10-15-13-16(22(31)32-18(15)11-14)21-25-17-7-5-6-8-19(17)33-21/h5-11,13H,12H2,1-4H3
InChIKeyPZHQOWJIGJLTIY-UHFFFAOYSA-N
XLogP3.98
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one (CID 59685525) is 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one is CN(C)c1nc(Cc2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc(N(C)C)n1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one?
The InChIKey is PZHQOWJIGJLTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-29(2)23-26-20(27-24(28-23)30(3)4)12-14-9-10-15-13-16(22(31)32-18(15)11-14)21-25-17-7-5-6-8-19(17)33-21/h5-11,13H,12H2,1-4H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one has a molecular weight of 458.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]chromen-2-one is sourced from PubChem (CID 59685525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).