ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C21H19N3O4S — CID 108739233

IUPACethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cc3noc4cc(C)cc(C)c34)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-4-27-20(26)13-5-6-14-17(9-13)29-21(22-14)23-18(25)10-15-19-12(3)7-11(2)8-16(19)28-24-15/h5-9H,4,10H2,1-3H3,(H,22,23,25)
InChIKeyHXIHXEDGSIQLKU-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.41
Rot. Bonds5

About ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108739233) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108739233
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)Cc3noc4cc(C)cc(C)c34)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-4-27-20(26)13-5-6-14-17(9-13)29-21(22-14)23-18(25)10-15-19-12(3)7-11(2)8-16(19)28-24-15/h5-9H,4,10H2,1-3H3,(H,22,23,25)
InChIKeyHXIHXEDGSIQLKU-UHFFFAOYSA-N
XLogP4.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740892
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108739499
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794344
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400288
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108739233) is ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)Cc3noc4cc(C)cc(C)c34)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HXIHXEDGSIQLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-4-27-20(26)13-5-6-14-17(9-13)29-21(22-14)23-18(25)10-15-19-12(3)7-11(2)8-16(19)28-24-15/h5-9H,4,10H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).