methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C20H16F2N2O5S — CID 3388451

IUPACmethyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-14-8-7-11(19(27)28-2)9-15(14)30-20(24)23-18(26)17-12(21)5-4-6-13(17)22/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyYHKAARXLVFXECK-ATJXCDBQSA-N
MW434.42 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3388451) has the molecular formula C20H16F2N2O5S and a molecular weight of 434.42 g/mol. Its IUPAC name is methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3388451
Molecular FormulaC20H16F2N2O5S
Molecular Weight434.42 g/mol
Exact Mass434.07
IUPAC Namemethyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-14-8-7-11(19(27)28-2)9-15(14)30-20(24)23-18(26)17-12(21)5-4-6-13(17)22/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyYHKAARXLVFXECK-ATJXCDBQSA-N
XLogP3.07
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102509
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-[2-(2,6-difluorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 5084717
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-[6-chloro-2-(2,6-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3397970
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 40889634
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 3388451) is methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YHKAARXLVFXECK-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-14-8-7-11(19(27)28-2)9-15(14)30-20(24)23-18(26)17-12(21)5-4-6-13(17)22/h4-9H,3,10H2,1-2H3/b23-20-.
What are the key properties of methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 434.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3388451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).