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

C18H15FN2O5S2 — CID 40952236

IUPACmethyl 2-[6-fluoro-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)ccc21
InChIInChI=1S/C18H15FN2O5S2/c1-26-16(22)10-21-14-8-5-12(19)9-15(14)27-18(21)20-17(23)11-3-6-13(7-4-11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-
InChIKeyGHKNUGKUHUXFBR-ZZEZOPTASA-N
MW422.46 g/mol
LogP2.16
Rot. Bonds4

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

methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40952236) has the molecular formula C18H15FN2O5S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40952236
Molecular FormulaC18H15FN2O5S2
Molecular Weight422.46 g/mol
Exact Mass422.04
IUPAC Namemethyl 2-[6-fluoro-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)ccc21
InChIInChI=1S/C18H15FN2O5S2/c1-26-16(22)10-21-14-8-5-12(19)9-15(14)27-18(21)20-17(23)11-3-6-13(7-4-11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-
InChIKeyGHKNUGKUHUXFBR-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

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Related Compounds

methyl 2-[2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044555
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[6-methylsulfonyl-2-(4-phenylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4278724
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5050074
methyl 2-[6-fluoro-2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3450484
methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121042127
methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4610326
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40952236) is methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-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)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GHKNUGKUHUXFBR-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O5S2/c1-26-16(22)10-21-14-8-5-12(19)9-15(14)27-18(21)20-17(23)11-3-6-13(7-4-11)28(2,24)25/h3-9H,10H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-(4-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-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).