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

C20H17ClF2N2O3S — CID 19439235

IUPACethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1Cl
InChIInChI=1S/C20H17ClF2N2O3S/c1-2-28-18(27)10-9-17(26)25(14-6-4-3-5-12(14)21)11-16-24-20-15(29-16)8-7-13(22)19(20)23/h3-8H,2,9-11H2,1H3
InChIKeyDBDVQWJTLOHGCD-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.10
Rot. Bonds7

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

ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (PubChem CID 19439235) has the molecular formula C20H17ClF2N2O3S and a molecular weight of 438.88 g/mol. Its IUPAC name is ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
PubChem CID19439235
Molecular FormulaC20H17ClF2N2O3S
Molecular Weight438.88 g/mol
Exact Mass438.06
IUPAC Nameethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1Cl
InChIInChI=1S/C20H17ClF2N2O3S/c1-2-28-18(27)10-9-17(26)25(14-6-4-3-5-12(14)21)11-16-24-20-15(29-16)8-7-13(22)19(20)23/h3-8H,2,9-11H2,1H3
InChIKeyDBDVQWJTLOHGCD-UHFFFAOYSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410
ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439225
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-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
CID 19439519
4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid
CID 19439402
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 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 4-oxo-4-[pyridin-2-ylmethyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanoate
CID 71779361
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 3-[(5-fluoroquinolin-8-yl)methyl-methylamino]propanoate
CID 62013386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (CID 19439235) is ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)ccc2s1)c1ccccc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
The InChIKey is DBDVQWJTLOHGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3S/c1-2-28-18(27)10-9-17(26)25(14-6-4-3-5-12(14)21)11-16-24-20-15(29-16)8-7-13(22)19(20)23/h3-8H,2,9-11H2,1H3.
What are the key properties of ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?
ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate has a molecular weight of 438.88 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 19439235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).