3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

C40H36N4O4S2 — CID 23137502

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/2C20H18N2O2S/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h2*5-12H,3-4H2,1-2H3
InChIKeyMWZIIFSEOZGBIM-UHFFFAOYSA-N
MW700.89 g/mol
LogP9.83
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (PubChem CID 23137502) has the molecular formula C40H36N4O4S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
PubChem CID23137502
Molecular FormulaC40H36N4O4S2
Molecular Weight700.89 g/mol
Exact Mass700.22
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/2C20H18N2O2S/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h2*5-12H,3-4H2,1-2H3
InChIKeyMWZIIFSEOZGBIM-UHFFFAOYSA-N
XLogP9.83
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)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-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one (CID 23137502) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
The InChIKey is MWZIIFSEOZGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N2O2S/c2*1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h2*5-12H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one has a molecular weight of 700.89 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 23137502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).