methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C18H14F2N2O5S2 — CID 40952242

IUPACmethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H14F2N2O5S2/c1-27-15(23)9-22-16-13(20)7-11(19)8-14(16)28-18(22)21-17(24)10-3-5-12(6-4-10)29(2,25)26/h3-8H,9H2,1-2H3/b21-18-
InChIKeyXNMYHYWGLDZORK-UZYVYHOESA-N
MW440.45 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40952242) has the molecular formula C18H14F2N2O5S2 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40952242
Molecular FormulaC18H14F2N2O5S2
Molecular Weight440.45 g/mol
Exact Mass440.03
IUPAC Namemethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H14F2N2O5S2/c1-27-15(23)9-22-16-13(20)7-11(19)8-14(16)28-18(22)21-17(24)10-3-5-12(6-4-10)29(2,25)26/h3-8H,9H2,1-2H3/b21-18-
InChIKeyXNMYHYWGLDZORK-UZYVYHOESA-N
XLogP2.30
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 4142753
methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 121041738
methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4146752
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16937682
methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952204
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838221
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4133478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40952242) is methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XNMYHYWGLDZORK-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14F2N2O5S2/c1-27-15(23)9-22-16-13(20)7-11(19)8-14(16)28-18(22)21-17(24)10-3-5-12(6-4-10)29(2,25)26/h3-8H,9H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).