ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C21H22FN3O5S3 — CID 25301970

IUPACethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(F)ccc21
InChIInChI=1S/C21H22FN3O5S3/c1-2-30-18(26)13-25-16-6-5-15(22)12-17(16)32-21(25)23-20(27)14-7-9-24(10-8-14)33(28,29)19-4-3-11-31-19/h3-6,11-12,14H,2,7-10,13H2,1H3/b23-21-
InChIKeyIPNKZEUTHKFSHQ-LNVKXUELSA-N
MW511.62 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 25301970) has the molecular formula C21H22FN3O5S3 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID25301970
Molecular FormulaC21H22FN3O5S3
Molecular Weight511.62 g/mol
Exact Mass511.07
IUPAC Nameethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(F)ccc21
InChIInChI=1S/C21H22FN3O5S3/c1-2-30-18(26)13-25-16-6-5-15(22)12-17(16)32-21(25)23-20(27)14-7-9-24(10-8-14)33(28,29)19-4-3-11-31-19/h3-6,11-12,14H,2,7-10,13H2,1H3/b23-21-
InChIKeyIPNKZEUTHKFSHQ-LNVKXUELSA-N
XLogP2.99
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
methyl 2-[6-methyl-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41019432
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 18581497
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019455
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301957
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 25301970) is ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IPNKZEUTHKFSHQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O5S3/c1-2-30-18(26)13-25-16-6-5-15(22)12-17(16)32-21(25)23-20(27)14-7-9-24(10-8-14)33(28,29)19-4-3-11-31-19/h3-6,11-12,14H,2,7-10,13H2,1H3/b23-21-.
What are the key properties of ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 511.62 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).