ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate

C19H16N2O5S — CID 5074714

IUPACethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C19H16N2O5S/c1-2-24-18(23)11-7-8-12-16(9-11)27-19(20-12)21-17(22)15-10-25-13-5-3-4-6-14(13)26-15/h3-9,15H,2,10H2,1H3,(H,20,21,22)
InChIKeyYRGBXMLZAXOHRF-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 5074714) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID5074714
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C19H16N2O5S/c1-2-24-18(23)11-7-8-12-16(9-11)27-19(20-12)21-17(22)15-10-25-13-5-3-4-6-14(13)26-15/h3-9,15H,2,10H2,1H3,(H,20,21,22)
InChIKeyYRGBXMLZAXOHRF-UHFFFAOYSA-N
XLogP3.25
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
CID 4274214
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136526
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate (CID 5074714) is ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YRGBXMLZAXOHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-24-18(23)11-7-8-12-16(9-11)27-19(20-12)21-17(22)15-10-25-13-5-3-4-6-14(13)26-15/h3-9,15H,2,10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).