ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C25H28FN3O5S2 — CID 44960515

IUPACethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H28FN3O5S2/c1-4-34-23(30)15-29-21-13-16(2)17(3)14-22(21)35-25(29)27-24(31)18-9-11-28(12-10-18)36(32,33)20-7-5-19(26)6-8-20/h5-8,13-14,18H,4,9-12,15H2,1-3H3/b27-25-
InChIKeyIQFMKYAPTMYOAP-RFBIWTDZSA-N
MW533.65 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 44960515) has the molecular formula C25H28FN3O5S2 and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID44960515
Molecular FormulaC25H28FN3O5S2
Molecular Weight533.65 g/mol
Exact Mass533.15
IUPAC Nameethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H28FN3O5S2/c1-4-34-23(30)15-29-21-13-16(2)17(3)14-22(21)35-25(29)27-24(31)18-9-11-28(12-10-18)36(32,33)20-7-5-19(26)6-8-20/h5-8,13-14,18H,4,9-12,15H2,1-3H3/b27-25-
InChIKeyIQFMKYAPTMYOAP-RFBIWTDZSA-N
XLogP3.55
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
ethyl 2-[5,7-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523346
ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301970
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
ethyl 2-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102528
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16862353
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
ethyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924508
methyl 2-[6-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 44960797
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 44960515) is ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IQFMKYAPTMYOAP-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H28FN3O5S2/c1-4-34-23(30)15-29-21-13-16(2)17(3)14-22(21)35-25(29)27-24(31)18-9-11-28(12-10-18)36(32,33)20-7-5-19(26)6-8-20/h5-8,13-14,18H,4,9-12,15H2,1-3H3/b27-25-.
What are the key properties of ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 533.65 g/mol, XLogP of 3.55, 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)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 44960515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).