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

C19H18F2N2O3S2 — CID 67573774

IUPACethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccsc1C
InChIInChI=1S/C19H18F2N2O3S2/c1-3-26-17(25)7-6-16(24)23(14-8-9-27-11(14)2)10-15-22-13-5-4-12(20)18(21)19(13)28-15/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeySJYCOXVPSRRNCZ-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.82
Rot. Bonds7

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

ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate (PubChem CID 67573774) has the molecular formula C19H18F2N2O3S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate
PubChem CID67573774
Molecular FormulaC19H18F2N2O3S2
Molecular Weight424.49 g/mol
Exact Mass424.07
IUPAC Nameethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccsc1C
InChIInChI=1S/C19H18F2N2O3S2/c1-3-26-17(25)7-6-16(24)23(14-8-9-27-11(14)2)10-15-22-13-5-4-12(20)18(21)19(13)28-15/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeySJYCOXVPSRRNCZ-UHFFFAOYSA-N
XLogP4.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-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-[N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-methoxyanilino]-4-oxobutanoate
CID 15341756
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 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
ethyl 3-(2-methylthiophen-3-yl)propanoate
CID 102837254
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
4-[N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439300
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439484
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate (CID 67573774) is ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1ccsc1C.
What is the InChIKey of ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate?
The InChIKey is SJYCOXVPSRRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S2/c1-3-26-17(25)7-6-16(24)23(14-8-9-27-11(14)2)10-15-22-13-5-4-12(20)18(21)19(13)28-15/h4-5,8-9H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate?
ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate has a molecular weight of 424.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl-(2-methylthiophen-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 67573774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).