1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C24H26FN3O3S2 — CID 16924501

IUPAC1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H26FN3O3S2/c1-4-13-27-20-12-7-17(16(2)3)15-22(20)32-24(27)26-23(29)21-6-5-14-28(21)33(30,31)19-10-8-18(25)9-11-19/h4,7-12,15-16,21H,1,5-6,13-14H2,2-3H3/b26-24-
InChIKeyUKUUEEUARVVECQ-LCUIJRPUSA-N
MW487.62 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924501) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16924501
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H26FN3O3S2/c1-4-13-27-20-12-7-17(16(2)3)15-22(20)32-24(27)26-23(29)21-6-5-14-28(21)33(30,31)19-10-8-18(25)9-11-19/h4,7-12,15-16,21H,1,5-6,13-14H2,2-3H3/b26-24-
InChIKeyUKUUEEUARVVECQ-LCUIJRPUSA-N
XLogP4.43
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924461
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924807
1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924814
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924542
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019455
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019492
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4997663

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924501) is 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is UKUUEEUARVVECQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c1-4-13-27-20-12-7-17(16(2)3)15-22(20)32-24(27)26-23(29)21-6-5-14-28(21)33(30,31)19-10-8-18(25)9-11-19/h4,7-12,15-16,21H,1,5-6,13-14H2,2-3H3/b26-24-.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 4.43, 6 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-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).