ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate

C21H20F2N2O4S — CID 15341756

IUPACethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccc(OC)cc1
InChIInChI=1S/C21H20F2N2O4S/c1-3-29-19(27)11-10-18(26)25(13-4-6-14(28-2)7-5-13)12-17-24-16-9-8-15(22)20(23)21(16)30-17/h4-9H,3,10-12H2,1-2H3
InChIKeyNMXIEIAWZZFPJF-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.46
Rot. Bonds8

About ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate

ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate (PubChem CID 15341756) has the molecular formula C21H20F2N2O4S and a molecular weight of 434.46 g/mol. Its IUPAC name is ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate
PubChem CID15341756
Molecular FormulaC21H20F2N2O4S
Molecular Weight434.46 g/mol
Exact Mass434.11
IUPAC Nameethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccc(OC)cc1
InChIInChI=1S/C21H20F2N2O4S/c1-3-29-19(27)11-10-18(26)25(13-4-6-14(28-2)7-5-13)12-17-24-16-9-8-15(22)20(23)21(16)30-17/h4-9H,3,10-12H2,1-2H3
InChIKeyNMXIEIAWZZFPJF-UHFFFAOYSA-N
XLogP4.46
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(3-methylthiophen-2-yl)amino]-4-oxobutanoate
CID 67573414
ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate
CID 67573774
ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410
ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439235
ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439225
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439300
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
CID 19439362
ethyl 2-[4-methoxy-N-(pyridine-3-carbonyl)anilino]acetate
CID 20871823
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate (CID 15341756) is ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate?
The InChIKey is NMXIEIAWZZFPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4S/c1-3-29-19(27)11-10-18(26)25(13-4-6-14(28-2)7-5-13)12-17-24-16-9-8-15(22)20(23)21(16)30-17/h4-9H,3,10-12H2,1-2H3.
What are the key properties of ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate?
ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate has a molecular weight of 434.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate is sourced from PubChem (CID 15341756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).