methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C18H17FN2O4S2 — CID 40892299

IUPACmethyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H17FN2O4S2/c1-11-8-15-16(9-12(11)2)26-18(21(15)10-17(22)25-3)20-27(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3
InChIKeyRRJIQORFZQCDEU-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40892299) has the molecular formula C18H17FN2O4S2 and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID40892299
Molecular FormulaC18H17FN2O4S2
Molecular Weight408.48 g/mol
Exact Mass408.06
IUPAC Namemethyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C18H17FN2O4S2/c1-11-8-15-16(9-12(11)2)26-18(21(15)10-17(22)25-3)20-27(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3
InChIKeyRRJIQORFZQCDEU-UHFFFAOYSA-N
XLogP2.92
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16937951
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
methyl 2-[2-[2-(4-fluorophenyl)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697914
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
methyl 2-[6-(4-methylphenyl)sulfonylimino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 40849629
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 40892299) is methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1c(=NS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RRJIQORFZQCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S2/c1-11-8-15-16(9-12(11)2)26-18(21(15)10-17(22)25-3)20-27(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 408.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40892299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).