1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

C22H23ClFN3O4S2 — CID 16924782

IUPAC1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H23ClFN3O4S2/c1-2-31-14-13-26-20-17(24)5-3-7-19(20)32-22(26)25-21(28)18-6-4-12-27(18)33(29,30)16-10-8-15(23)9-11-16/h3,5,7-11,18H,2,4,6,12-14H2,1H3/b25-22-
InChIKeyDHYDAMGOQCCORK-LVWGJNHUSA-N
MW512.03 g/mol
LogP3.81
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (PubChem CID 16924782) has the molecular formula C22H23ClFN3O4S2 and a molecular weight of 512.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
PubChem CID16924782
Molecular FormulaC22H23ClFN3O4S2
Molecular Weight512.03 g/mol
Exact Mass511.08
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21
InChIInChI=1S/C22H23ClFN3O4S2/c1-2-31-14-13-26-20-17(24)5-3-7-19(20)32-22(26)25-21(28)18-6-4-12-27(18)33(29,30)16-10-8-15(23)9-11-16/h3,5,7-11,18H,2,4,6,12-14H2,1H3/b25-22-
InChIKeyDHYDAMGOQCCORK-LVWGJNHUSA-N
XLogP3.81
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 42523354
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16924793
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301957
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924773
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924738
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924745

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (CID 16924782) is 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is CCOCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
The InChIKey is DHYDAMGOQCCORK-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S2/c1-2-31-14-13-26-20-17(24)5-3-7-19(20)32-22(26)25-21(28)18-6-4-12-27(18)33(29,30)16-10-8-15(23)9-11-16/h3,5,7-11,18H,2,4,6,12-14H2,1H3/b25-22-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).