ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

C19H19FN2O6S2 — CID 16937831

IUPACethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H19FN2O6S2/c1-4-28-16(23)11-22-17-14(26-2)9-10-15(27-3)18(17)29-19(22)21-30(24,25)13-7-5-12(20)6-8-13/h5-10H,4,11H2,1-3H3/b21-19-
InChIKeyOXQGIAWKZPKZNA-VZCXRCSSSA-N
MW454.50 g/mol
LogP2.71
Rot. Bonds7

About ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937831) has the molecular formula C19H19FN2O6S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID16937831
Molecular FormulaC19H19FN2O6S2
Molecular Weight454.50 g/mol
Exact Mass454.07
IUPAC Nameethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H19FN2O6S2/c1-4-28-16(23)11-22-17-14(26-2)9-10-15(27-3)18(17)29-19(22)21-30(24,25)13-7-5-12(20)6-8-13/h5-10H,4,11H2,1-3H3/b21-19-
InChIKeyOXQGIAWKZPKZNA-VZCXRCSSSA-N
XLogP2.71
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892157
methyl 2-[(2Z)-2-(benzenesulfonylimino)-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16936981
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849507
ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 25406481
(NZ)-N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937204
ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849511
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
ethyl 2-[4,7-dimethoxy-2-[2-(2-methoxy-5-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912975
ethyl 2-[4,7-dimethoxy-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121044098
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 16937831) is ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OXQGIAWKZPKZNA-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19FN2O6S2/c1-4-28-16(23)11-22-17-14(26-2)9-10-15(27-3)18(17)29-19(22)21-30(24,25)13-7-5-12(20)6-8-13/h5-10H,4,11H2,1-3H3/b21-19-.
What are the key properties of ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 454.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).