3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one

C24H14N2O3S — CID 4072026

IUPAC3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2c(n1)sc1cc(Oc3ccccc3)ccc12
InChIInChI=1S/C24H14N2O3S/c27-23-18(12-15-6-4-5-9-21(15)29-23)19-14-26-20-11-10-17(13-22(20)30-24(26)25-19)28-16-7-2-1-3-8-16/h1-14H
InChIKeyOKAJRJNIMRDIRC-UHFFFAOYSA-N
MW410.45 g/mol
LogP6.11
Rot. Bonds3

About 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one

3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one (PubChem CID 4072026) has the molecular formula C24H14N2O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
PubChem CID4072026
Molecular FormulaC24H14N2O3S
Molecular Weight410.45 g/mol
Exact Mass410.07
IUPAC Name3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2c(n1)sc1cc(Oc3ccccc3)ccc12
InChIInChI=1S/C24H14N2O3S/c27-23-18(12-15-6-4-5-9-21(15)29-23)19-14-26-20-11-10-17(13-22(20)30-24(26)25-19)28-16-7-2-1-3-8-16/h1-14H
InChIKeyOKAJRJNIMRDIRC-UHFFFAOYSA-N
XLogP6.11
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one (CID 4072026) is 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1cn2c(n1)sc1cc(Oc3ccccc3)ccc12.
What is the InChIKey of 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
The InChIKey is OKAJRJNIMRDIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O3S/c27-23-18(12-15-6-4-5-9-21(15)29-23)19-14-26-20-11-10-17(13-22(20)30-24(26)25-19)28-16-7-2-1-3-8-16/h1-14H.
What are the key properties of 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one?
3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one has a molecular weight of 410.45 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 4072026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).