3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid

C21H18N2O4S — CID 3362329

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid
SMILESCCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H18N2O4S/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyQYVYACOYVMNCMJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.61
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid (PubChem CID 3362329) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid
PubChem CID3362329
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid
SMILESCCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H18N2O4S/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyQYVYACOYVMNCMJ-UHFFFAOYSA-N
XLogP4.61
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid 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)-2-oxochromene-4-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid (CID 3362329) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid is CCN(CC)c1ccc2c(C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid?
The InChIKey is QYVYACOYVMNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-3-23(4-2)12-9-10-13-15(11-12)27-21(26)18(17(13)20(24)25)19-22-14-7-5-6-8-16(14)28-19/h5-11H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylic acid is sourced from PubChem (CID 3362329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).