ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate

C21H20F2N2O3S2 — CID 19439410

IUPACethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1cccc(SC)c1
InChIInChI=1S/C21H20F2N2O3S2/c1-3-28-19(27)10-9-18(26)25(13-5-4-6-14(11-13)29-2)12-17-24-21-16(30-17)8-7-15(22)20(21)23/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyXGANCEURMGOQQR-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.17
Rot. Bonds8

About ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate

ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate (PubChem CID 19439410) has the molecular formula C21H20F2N2O3S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
PubChem CID19439410
Molecular FormulaC21H20F2N2O3S2
Molecular Weight450.53 g/mol
Exact Mass450.09
IUPAC Nameethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1cccc(SC)c1
InChIInChI=1S/C21H20F2N2O3S2/c1-3-28-19(27)10-9-18(26)25(13-5-4-6-14(11-13)29-2)12-17-24-21-16(30-17)8-7-15(22)20(21)23/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyXGANCEURMGOQQR-UHFFFAOYSA-N
XLogP5.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439235
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
CID 19439519
4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439484
ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439225
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
ethyl 4-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate
CID 15341756
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-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate (CID 19439410) is ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1cccc(SC)c1.
What is the InChIKey of ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate?
The InChIKey is XGANCEURMGOQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S2/c1-3-28-19(27)10-9-18(26)25(13-5-4-6-14(11-13)29-2)12-17-24-21-16(30-17)8-7-15(22)20(21)23/h4-8,11H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate?
ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate has a molecular weight of 450.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 19439410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).