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

C18H15FN2O5S2 — CID 40952093

IUPACmethyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cccc(F)c21
InChIInChI=1S/C18H15FN2O5S2/c1-26-15(22)10-21-16-12(19)7-5-8-13(16)27-18(21)20-17(23)11-6-3-4-9-14(11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-
InChIKeyQQILIMKYRGSRKK-ZZEZOPTASA-N
MW422.46 g/mol
LogP2.16
Rot. Bonds4

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

methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40952093) has the molecular formula C18H15FN2O5S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40952093
Molecular FormulaC18H15FN2O5S2
Molecular Weight422.46 g/mol
Exact Mass422.04
IUPAC Namemethyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cccc(F)c21
InChIInChI=1S/C18H15FN2O5S2/c1-26-15(22)10-21-16-12(19)7-5-8-13(16)27-18(21)20-17(23)11-6-3-4-9-14(11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-
InChIKeyQQILIMKYRGSRKK-ZZEZOPTASA-N
XLogP2.16
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-fluoro-2-(2-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

methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[2-(2-methylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 40952121
methyl 2-[2-[4-(diethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4565809
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40952093) is methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QQILIMKYRGSRKK-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O5S2/c1-26-15(22)10-21-16-12(19)7-5-8-13(16)27-18(21)20-17(23)11-6-3-4-9-14(11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 422.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).