N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C21H24FN3O4S3 — CID 25301957

IUPACN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cccc(F)c21
InChIInChI=1S/C21H24FN3O4S3/c1-2-29-13-12-25-19-16(22)5-3-6-17(19)31-21(25)23-20(26)15-8-10-24(11-9-15)32(27,28)18-7-4-14-30-18/h3-7,14-15H,2,8-13H2,1H3/b23-21-
InChIKeyQFSAZAJNAWLHPW-LNVKXUELSA-N
MW497.64 g/mol
LogP3.47
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25301957) has the molecular formula C21H24FN3O4S3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25301957
Molecular FormulaC21H24FN3O4S3
Molecular Weight497.64 g/mol
Exact Mass497.09
IUPAC NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cccc(F)c21
InChIInChI=1S/C21H24FN3O4S3/c1-2-29-13-12-25-19-16(22)5-3-6-17(19)31-21(25)23-20(26)15-8-10-24(11-9-15)32(27,28)18-7-4-14-30-18/h3-7,14-15H,2,8-13H2,1H3/b23-21-
InChIKeyQFSAZAJNAWLHPW-LNVKXUELSA-N
XLogP3.47
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 42523354
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 18581497
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961
ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301970
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019417
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
methyl 2-[6-methyl-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41019432
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 44960896

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25301957) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is CCOCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cccc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is QFSAZAJNAWLHPW-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24FN3O4S3/c1-2-29-13-12-25-19-16(22)5-3-6-17(19)31-21(25)23-20(26)15-8-10-24(11-9-15)32(27,28)18-7-4-14-30-18/h3-7,14-15H,2,8-13H2,1H3/b23-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).