ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

C23H22N2O4S — CID 15165204

IUPACethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCOC(=O)c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C23H22N2O4S/c1-4-25(5-2)14-11-12-15-17(13-14)29-23(27)20(19(15)22(26)28-6-3)21-24-16-9-7-8-10-18(16)30-21/h7-13H,4-6H2,1-3H3
InChIKeyKAVLHXWPKPBFOW-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.09
Rot. Bonds6

About ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (PubChem CID 15165204) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
PubChem CID15165204
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate
SMILESCCOC(=O)c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C23H22N2O4S/c1-4-25(5-2)14-11-12-15-17(13-14)29-23(27)20(19(15)22(26)28-6-3)21-24-16-9-7-8-10-18(16)30-21/h7-13H,4-6H2,1-3H3
InChIKeyKAVLHXWPKPBFOW-UHFFFAOYSA-N
XLogP5.09
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate 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 ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate (CID 15165204) is ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is CCOC(=O)c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
The InChIKey is KAVLHXWPKPBFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-4-25(5-2)14-11-12-15-17(13-14)29-23(27)20(19(15)22(26)28-6-3)21-24-16-9-7-8-10-18(16)30-21/h7-13H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate?
ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carboxylate is sourced from PubChem (CID 15165204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).