1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C21H17F2N3O3S2 — CID 16924476

IUPAC1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H17F2N3O3S2/c1-2-12-25-19-16(23)5-3-7-18(19)30-21(25)24-20(27)17-6-4-13-26(17)31(28,29)15-10-8-14(22)9-11-15/h1,3,5,7-11,17H,4,6,12-13H2/b24-21-
InChIKeyPNEJBKJLCACJPE-FLFQWRMESA-N
MW461.52 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924476) has the molecular formula C21H17F2N3O3S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16924476
Molecular FormulaC21H17F2N3O3S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cccc(F)c21
InChIInChI=1S/C21H17F2N3O3S2/c1-2-12-25-19-16(23)5-3-7-18(19)30-21(25)24-20(27)17-6-4-13-26(17)31(28,29)15-10-8-14(22)9-11-15/h1,3,5,7-11,17H,4,6,12-13H2/b24-21-
InChIKeyPNEJBKJLCACJPE-FLFQWRMESA-N
XLogP2.89
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924401
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924272
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924285
1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924814

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924476) is 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cccc(F)c21.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is PNEJBKJLCACJPE-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17F2N3O3S2/c1-2-12-25-19-16(23)5-3-7-18(19)30-21(25)24-20(27)17-6-4-13-26(17)31(28,29)15-10-8-14(22)9-11-15/h1,3,5,7-11,17H,4,6,12-13H2/b24-21-.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).