methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C23H24ClN3O6S2 — CID 16863190

IUPACmethyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O6S2/c1-32-17-6-8-18(9-7-17)35(30,31)26-11-3-4-15(13-26)22(29)25-23-27(14-21(28)33-2)19-10-5-16(24)12-20(19)34-23/h5-10,12,15H,3-4,11,13-14H2,1-2H3/b25-23-
InChIKeyYDZXWQUKJHAMQH-BZZOAKBMSA-N
MW538.05 g/mol
LogP3.07
Rot. Bonds6

About methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16863190) has the molecular formula C23H24ClN3O6S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16863190
Molecular FormulaC23H24ClN3O6S2
Molecular Weight538.05 g/mol
Exact Mass537.08
IUPAC Namemethyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O6S2/c1-32-17-6-8-18(9-7-17)35(30,31)26-11-3-4-15(13-26)22(29)25-23-27(14-21(28)33-2)19-10-5-16(24)12-20(19)34-23/h5-10,12,15H,3-4,11,13-14H2,1-2H3/b25-23-
InChIKeyYDZXWQUKJHAMQH-BZZOAKBMSA-N
XLogP3.07
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862121
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16862284
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16862353
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
methyl 2-[6-methoxy-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4147796
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16863190) is methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YDZXWQUKJHAMQH-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24ClN3O6S2/c1-32-17-6-8-18(9-7-17)35(30,31)26-11-3-4-15(13-26)22(29)25-23-27(14-21(28)33-2)19-10-5-16(24)12-20(19)34-23/h5-10,12,15H,3-4,11,13-14H2,1-2H3/b25-23-.
What are the key properties of methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 538.05 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16863190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).