1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate

C17H15F3N2O3S — CID 5145083

IUPAC1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)14(23)7-9-22-8-3-5-12(22)16(24)25-10-15-21-11-4-1-2-6-13(11)26-15/h1-2,4,6-7,9,12H,3,5,8,10H2
InChIKeyFACZTEGAGQEXCN-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.45
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate (PubChem CID 5145083) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
PubChem CID5145083
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)C1CCCN1C=CC(=O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)14(23)7-9-22-8-3-5-12(22)16(24)25-10-15-21-11-4-1-2-6-13(11)26-15/h1-2,4,6-7,9,12H,3,5,8,10H2
InChIKeyFACZTEGAGQEXCN-UHFFFAOYSA-N
XLogP3.45
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 3296317
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 27278317
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
1,3-benzothiazol-2-ylmethyl 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55508234

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate (CID 5145083) is 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate is O=C(OCc1nc2ccccc2s1)C1CCCN1C=CC(=O)C(F)(F)F.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
The InChIKey is FACZTEGAGQEXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)14(23)7-9-22-8-3-5-12(22)16(24)25-10-15-21-11-4-1-2-6-13(11)26-15/h1-2,4,6-7,9,12H,3,5,8,10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 5145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).