ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C23H19N3O5S — CID 43843482

IUPACethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)CC(C)O5)on3)sc2c1
InChIInChI=1S/C23H19N3O5S/c1-3-29-22(28)14-4-6-16-20(10-14)32-23(24-16)25-21(27)17-11-19(31-26-17)13-5-7-18-15(9-13)8-12(2)30-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,27)
InChIKeyVWKSPAXVLADUNC-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.70
Rot. Bonds5

About ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 43843482) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID43843482
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Nameethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)CC(C)O5)on3)sc2c1
InChIInChI=1S/C23H19N3O5S/c1-3-29-22(28)14-4-6-16-20(10-14)32-23(24-16)25-21(27)17-11-19(31-26-17)13-5-7-18-15(9-13)8-12(2)30-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,27)
InChIKeyVWKSPAXVLADUNC-UHFFFAOYSA-N
XLogP4.70
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 42278821
diethyl 3-methyl-5-[[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 35180128
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572651
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
methyl 2-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 35180119
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
N-(2,5-dimethoxyphenyl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572735
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 43843482) is ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)CC(C)O5)on3)sc2c1.
What is the InChIKey of ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is VWKSPAXVLADUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-3-29-22(28)14-4-6-16-20(10-14)32-23(24-16)25-21(27)17-11-19(31-26-17)13-5-7-18-15(9-13)8-12(2)30-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43843482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).