ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C22H22FN3O5S2 — CID 16924442

IUPACethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2ccccc21
InChIInChI=1S/C22H22FN3O5S2/c1-2-31-20(27)14-25-17-6-3-4-8-19(17)32-22(25)24-21(28)18-7-5-13-26(18)33(29,30)16-11-9-15(23)10-12-16/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3/b24-22-
InChIKeyOSKFGVZISUSNOT-GYHWCHFESA-N
MW491.57 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924442) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16924442
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC Nameethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2ccccc21
InChIInChI=1S/C22H22FN3O5S2/c1-2-31-20(27)14-25-17-6-3-4-8-19(17)32-22(25)24-21(28)18-7-5-13-26(18)33(29,30)16-11-9-15(23)10-12-16/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3/b24-22-
InChIKeyOSKFGVZISUSNOT-GYHWCHFESA-N
XLogP2.69
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924508
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924507
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16924442) is ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OSKFGVZISUSNOT-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c1-2-31-20(27)14-25-17-6-3-4-8-19(17)32-22(25)24-21(28)18-7-5-13-26(18)33(29,30)16-11-9-15(23)10-12-16/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3/b24-22-.
What are the key properties of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 491.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).