N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H24FN3O3S2 — CID 16924521

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H24FN3O3S2/c1-4-11-26-20-13-15(2)16(3)14-21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h4,7-10,13-14,19H,1,5-6,11-12H2,2-3H3/b25-23-
InChIKeyJCAREPNYNKFNBT-BZZOAKBMSA-N
MW473.60 g/mol
LogP3.93
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924521) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924521
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C23H24FN3O3S2/c1-4-11-26-20-13-15(2)16(3)14-21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h4,7-10,13-14,19H,1,5-6,11-12H2,2-3H3/b25-23-
InChIKeyJCAREPNYNKFNBT-BZZOAKBMSA-N
XLogP3.93
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.93
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
1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924501
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
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
ethyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924508
methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924507
1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide
CID 16924548
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924401
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924521) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JCAREPNYNKFNBT-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-4-11-26-20-13-15(2)16(3)14-21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h4,7-10,13-14,19H,1,5-6,11-12H2,2-3H3/b25-23-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).