ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate

C19H17ClN2O6S — CID 166357512

IUPACethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2sc3c(Cl)cccc3c2=O)oc(C)c1C(C)=O
InChIInChI=1S/C19H17ClN2O6S/c1-4-27-19(26)15-14(9(2)23)10(3)28-17(15)21-13(24)8-22-18(25)11-6-5-7-12(20)16(11)29-22/h5-7H,4,8H2,1-3H3,(H,21,24)
InChIKeyFUGNRZABUTYLQK-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.64
Rot. Bonds6

About ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 166357512) has the molecular formula C19H17ClN2O6S and a molecular weight of 436.87 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID166357512
Molecular FormulaC19H17ClN2O6S
Molecular Weight436.87 g/mol
Exact Mass436.05
IUPAC Nameethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2sc3c(Cl)cccc3c2=O)oc(C)c1C(C)=O
InChIInChI=1S/C19H17ClN2O6S/c1-4-27-19(26)15-14(9(2)23)10(3)28-17(15)21-13(24)8-22-18(25)11-6-5-7-12(20)16(11)29-22/h5-7H,4,8H2,1-3H3,(H,21,24)
InChIKeyFUGNRZABUTYLQK-UHFFFAOYSA-N
XLogP3.64
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2-[[2-(4,8-dimethyl-2-oxoquinolin-1-yl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 39764707
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CID 108763529
ethyl 4-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-methylfuran-3-carboxylate
CID 40856188
ethyl 4-acetyl-2-[[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetyl]amino]-5-methylfuran-3-carboxylate
CID 8599199
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-5-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]furan-3-carboxylate
CID 8557699
diethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108739440
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
ethyl 4-acetyl-2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 18194760
ethyl 4-acetyl-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 30565435
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate (CID 166357512) is ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2sc3c(Cl)cccc3c2=O)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is FUGNRZABUTYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6S/c1-4-27-19(26)15-14(9(2)23)10(3)28-17(15)21-13(24)8-22-18(25)11-6-5-7-12(20)16(11)29-22/h5-7H,4,8H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 436.87 g/mol, XLogP of 3.64, 6 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-(7-chloro-3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 166357512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).