5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

C19H14F3N3O2S — CID 121028929

IUPAC5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(C(F)(F)F)cccc2s1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)13-7-4-8-14-16(13)23-18(28-14)24-17(27)11-9-15(26)25(10-11)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,23,24,27)
InChIKeyJLNOJYUPFAYOSS-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.31
Rot. Bonds3

About 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide

5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 121028929) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID121028929
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(C(F)(F)F)cccc2s1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)13-7-4-8-14-16(13)23-18(28-14)24-17(27)11-9-15(26)25(10-11)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,23,24,27)
InChIKeyJLNOJYUPFAYOSS-UHFFFAOYSA-N
XLogP4.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
(3R)-1-(2-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 8570889
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
(3S)-1-(3-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 35338103
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39044150
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4800741
N-[4-bromo-2-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2955408
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 1088288
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90543641

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (CID 121028929) is 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nc2c(C(F)(F)F)cccc2s1)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is JLNOJYUPFAYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-19(21,22)13-7-4-8-14-16(13)23-18(28-14)24-17(27)11-9-15(26)25(10-11)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,23,24,27).
What are the key properties of 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide?
5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 405.40 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 121028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).