N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C23H26N4O6S2 — CID 16851162

IUPACN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H26N4O6S2/c1-16-3-6-19(7-4-16)35(31,32)25-11-9-17(10-12-25)22(28)24-23-26(13-14-33-2)20-15-18(27(29)30)5-8-21(20)34-23/h3-8,15,17H,9-14H2,1-2H3/b24-23-
InChIKeyIEMMKRHZVRMGFD-VHXPQNKSSA-N
MW518.62 g/mol
LogP3.09
Rot. Bonds7

About N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16851162) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16851162
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H26N4O6S2/c1-16-3-6-19(7-4-16)35(31,32)25-11-9-17(10-12-25)22(28)24-23-26(13-14-33-2)20-15-18(27(29)30)5-8-21(20)34-23/h3-8,15,17H,9-14H2,1-2H3/b24-23-
InChIKeyIEMMKRHZVRMGFD-VHXPQNKSSA-N
XLogP3.09
TPSA124.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523227
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 44960759
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 16851172
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 16852031

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 16851162) is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is COCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IEMMKRHZVRMGFD-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-16-3-6-19(7-4-16)35(31,32)25-11-9-17(10-12-25)22(28)24-23-26(13-14-33-2)20-15-18(27(29)30)5-8-21(20)34-23/h3-8,15,17H,9-14H2,1-2H3/b24-23-.
What are the key properties of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16851162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).