methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C24H27N3O5S2 — CID 16862353

IUPACmethyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H27N3O5S2/c1-16-12-20-21(13-17(16)2)33-24(27(20)15-22(28)32-3)25-23(29)18-8-7-11-26(14-18)34(30,31)19-9-5-4-6-10-19/h4-6,9-10,12-13,18H,7-8,11,14-15H2,1-3H3/b25-24-
InChIKeyCXATXFWLMXNZPM-IZHYLOQSSA-N
MW501.63 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16862353) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16862353
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Namemethyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H27N3O5S2/c1-16-12-20-21(13-17(16)2)33-24(27(20)15-22(28)32-3)25-23(29)18-8-7-11-26(14-18)34(30,31)19-9-5-4-6-10-19/h4-6,9-10,12-13,18H,7-8,11,14-15H2,1-3H3/b25-24-
InChIKeyCXATXFWLMXNZPM-IZHYLOQSSA-N
XLogP3.02
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16862284
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862121
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
1-(benzenesulfonyl)-N-(3-ethyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862376
methyl 2-[6-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 44960797
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 16862353) is methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C)c(C)cc21.
What is the InChIKey of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CXATXFWLMXNZPM-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-16-12-20-21(13-17(16)2)33-24(27(20)15-22(28)32-3)25-23(29)18-8-7-11-26(14-18)34(30,31)19-9-5-4-6-10-19/h4-6,9-10,12-13,18H,7-8,11,14-15H2,1-3H3/b25-24-.
What are the key properties of methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 501.63 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16862353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).