3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one

C25H16N4O2S — CID 88742087

IUPAC3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
SMILESCc1nn(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc1-c1ccccc1
InChIInChI=1S/C25H16N4O2S/c1-15-23(16-7-3-2-4-8-16)28-29(27-15)18-12-11-17-13-19(25(30)31-21(17)14-18)24-26-20-9-5-6-10-22(20)32-24/h2-14H,1H3
InChIKeyNWXFWVJHCFRMAW-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.63
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one (PubChem CID 88742087) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
PubChem CID88742087
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
SMILESCc1nn(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc1-c1ccccc1
InChIInChI=1S/C25H16N4O2S/c1-15-23(16-7-3-2-4-8-16)28-29(27-15)18-12-11-17-13-19(25(30)31-21(17)14-18)24-26-20-9-5-6-10-22(20)32-24/h2-14H,1H3
InChIKeyNWXFWVJHCFRMAW-UHFFFAOYSA-N
XLogP5.63
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-5-phenyltriazol-2-yl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one (CID 88742087) is 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one is Cc1nn(-c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)nc1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one?
The InChIKey is NWXFWVJHCFRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S/c1-15-23(16-7-3-2-4-8-16)28-29(27-15)18-12-11-17-13-19(25(30)31-21(17)14-18)24-26-20-9-5-6-10-22(20)32-24/h2-14H,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one has a molecular weight of 436.50 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one is sourced from PubChem (CID 88742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).