ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

C23H23ClFN3O5S2 — CID 16862160

IUPACethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cccc(F)c21
InChIInChI=1S/C23H23ClFN3O5S2/c1-2-33-20(29)14-28-21-18(25)6-3-7-19(21)34-23(28)26-22(30)15-5-4-12-27(13-15)35(31,32)17-10-8-16(24)9-11-17/h3,6-11,15H,2,4-5,12-14H2,1H3/b26-23-
InChIKeyKOOMBMNJARDZHP-RWEWTDSWSA-N
MW540.04 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16862160) has the molecular formula C23H23ClFN3O5S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID16862160
Molecular FormulaC23H23ClFN3O5S2
Molecular Weight540.04 g/mol
Exact Mass539.08
IUPAC Nameethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cccc(F)c21
InChIInChI=1S/C23H23ClFN3O5S2/c1-2-33-20(29)14-28-21-18(25)6-3-7-19(21)34-23(28)26-22(30)15-5-4-12-27(13-15)35(31,32)17-10-8-16(24)9-11-17/h3,6-11,15H,2,4-5,12-14H2,1H3/b26-23-
InChIKeyKOOMBMNJARDZHP-RWEWTDSWSA-N
XLogP3.59
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862121
ethyl 2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16861913
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 42523354
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 16862160) is ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2cccc(F)c21.
What is the InChIKey of ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KOOMBMNJARDZHP-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H23ClFN3O5S2/c1-2-33-20(29)14-28-21-18(25)6-3-7-19(21)34-23(28)26-22(30)15-5-4-12-27(13-15)35(31,32)17-10-8-16(24)9-11-17/h3,6-11,15H,2,4-5,12-14H2,1H3/b26-23-.
What are the key properties of ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 540.04 g/mol, XLogP of 3.59, 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-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16862160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).