ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C20H18F2N2O3S2 — CID 41125446

IUPACethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1c(F)cccc1F)n2CCSC
InChIInChI=1S/C20H18F2N2O3S2/c1-3-27-19(26)12-7-8-15-16(11-12)29-20(24(15)9-10-28-2)23-18(25)17-13(21)5-4-6-14(17)22/h4-8,11H,3,9-10H2,1-2H3/b23-20-
InChIKeyARCKZYANUOEJGZ-ATJXCDBQSA-N
MW436.51 g/mol
LogP4.26
Rot. Bonds6

About ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41125446) has the molecular formula C20H18F2N2O3S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41125446
Molecular FormulaC20H18F2N2O3S2
Molecular Weight436.51 g/mol
Exact Mass436.07
IUPAC Nameethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1c(F)cccc1F)n2CCSC
InChIInChI=1S/C20H18F2N2O3S2/c1-3-27-19(26)12-7-8-15-16(11-12)29-20(24(15)9-10-28-2)23-18(25)17-13(21)5-4-6-14(17)22/h4-8,11H,3,9-10H2,1-2H3/b23-20-
InChIKeyARCKZYANUOEJGZ-ATJXCDBQSA-N
XLogP4.26
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699997
ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 16880167
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 41125446) is ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1c(F)cccc1F)n2CCSC.
What is the InChIKey of ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is ARCKZYANUOEJGZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18F2N2O3S2/c1-3-27-19(26)12-7-8-15-16(11-12)29-20(24(15)9-10-28-2)23-18(25)17-13(21)5-4-6-14(17)22/h4-8,11H,3,9-10H2,1-2H3/b23-20-.
What are the key properties of ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41125446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).