ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C19H17FN2O6S2 — CID 40892206

IUPACethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(F)cc1)n2CC(=O)OC
InChIInChI=1S/C19H17FN2O6S2/c1-3-28-18(24)12-4-9-15-16(10-12)29-19(22(15)11-17(23)27-2)21-30(25,26)14-7-5-13(20)6-8-14/h4-10H,3,11H2,1-2H3
InChIKeyAEGQHYRHHXOZOR-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40892206) has the molecular formula C19H17FN2O6S2 and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID40892206
Molecular FormulaC19H17FN2O6S2
Molecular Weight452.49 g/mol
Exact Mass452.05
IUPAC Nameethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(F)cc1)n2CC(=O)OC
InChIInChI=1S/C19H17FN2O6S2/c1-3-28-18(24)12-4-9-15-16(10-12)29-19(22(15)11-17(23)27-2)21-30(25,26)14-7-5-13(20)6-8-14/h4-10H,3,11H2,1-2H3
InChIKeyAEGQHYRHHXOZOR-UHFFFAOYSA-N
XLogP2.48
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121044545
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940881
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 40892206) is ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)sc(=NS(=O)(=O)c1ccc(F)cc1)n2CC(=O)OC.
What is the InChIKey of ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is AEGQHYRHHXOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O6S2/c1-3-28-18(24)12-4-9-15-16(10-12)29-19(22(15)11-17(23)27-2)21-30(25,26)14-7-5-13(20)6-8-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40892206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).