3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one

C20H13NO2S — CID 846392

IUPAC3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C20H13NO2S/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19/h1-8,11H,9-10H2
InChIKeyBLTHRMHGSVYDRC-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.68
Rot. Bonds1

About 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one

3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one (PubChem CID 846392) has the molecular formula C20H13NO2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
PubChem CID846392
Molecular FormulaC20H13NO2S
Molecular Weight331.40 g/mol
Exact Mass331.07
IUPAC Name3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc2c(s1)CCc1ccccc1-2
InChIInChI=1S/C20H13NO2S/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19/h1-8,11H,9-10H2
InChIKeyBLTHRMHGSVYDRC-UHFFFAOYSA-N
XLogP4.68
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The IUPAC name of 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one (CID 846392) is 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nc2c(s1)CCc1ccccc1-2.
What is the InChIKey of 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
The InChIKey is BLTHRMHGSVYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2S/c22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19/h1-8,11H,9-10H2.
What are the key properties of 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one?
3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one has a molecular weight of 331.40 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)chromen-2-one is sourced from PubChem (CID 846392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).