ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate

C19H18N2O5S2 — CID 4809351

IUPACethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)oc(C)c1C(C)=O
InChIInChI=1S/C19H18N2O5S2/c1-4-25-18(24)16-15(10(2)22)11(3)26-17(16)21-14(23)9-27-19-20-12-7-5-6-8-13(12)28-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyYANZKZNDGRHZMM-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.31
Rot. Bonds7

About ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 4809351) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID4809351
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Nameethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)oc(C)c1C(C)=O
InChIInChI=1S/C19H18N2O5S2/c1-4-25-18(24)16-15(10(2)22)11(3)26-17(16)21-14(23)9-27-19-20-12-7-5-6-8-13(12)28-19/h5-8H,4,9H2,1-3H3,(H,21,23)
InChIKeyYANZKZNDGRHZMM-UHFFFAOYSA-N
XLogP4.31
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 627918
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
CID 9006387
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 9458877
ethyl 4-acetyl-2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 8800536
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate
CID 108776730

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate (CID 4809351) is ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is YANZKZNDGRHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-4-25-18(24)16-15(10(2)22)11(3)26-17(16)21-14(23)9-27-19-20-12-7-5-6-8-13(12)28-19/h5-8H,4,9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 4809351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).