methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C25H27N3O7S2 — CID 16862145

IUPACmethyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27N3O7S2/c1-3-35-22(29)16-28-20-12-11-17(24(31)34-2)14-21(20)36-25(28)26-23(30)18-8-7-13-27(15-18)37(32,33)19-9-5-4-6-10-19/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3/b26-25-
InChIKeyYZSAFGTXZONUFK-QPLCGJKRSA-N
MW545.64 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 16862145) has the molecular formula C25H27N3O7S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID16862145
Molecular FormulaC25H27N3O7S2
Molecular Weight545.64 g/mol
Exact Mass545.13
IUPAC Namemethyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H27N3O7S2/c1-3-35-22(29)16-28-20-12-11-17(24(31)34-2)14-21(20)36-25(28)26-23(30)18-8-7-13-27(15-18)37(32,33)19-9-5-4-6-10-19/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3/b26-25-
InChIKeyYZSAFGTXZONUFK-QPLCGJKRSA-N
XLogP2.58
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate 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
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16862353
1-(benzenesulfonyl)-N-(3-ethyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862376
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862121
1-(benzenesulfonyl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862292
1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862231
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
1-(benzenesulfonyl)-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861954
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 16862145) is methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YZSAFGTXZONUFK-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O7S2/c1-3-35-22(29)16-28-20-12-11-17(24(31)34-2)14-21(20)36-25(28)26-23(30)18-8-7-13-27(15-18)37(32,33)19-9-5-4-6-10-19/h4-6,9-12,14,18H,3,7-8,13,15-16H2,1-2H3/b26-25-.
What are the key properties of methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16862145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).