(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C15H13BrFN3O2S — CID 51935113

IUPAC(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1
InChIKeyWGBPOJMOFZMGNX-LBPRGKRZSA-N
MW398.26 g/mol
LogP3.29
Rot. Bonds3

About (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 51935113) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID51935113
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC Name(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1
InChIKeyWGBPOJMOFZMGNX-LBPRGKRZSA-N
XLogP3.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 51935113) is (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1CCCN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WGBPOJMOFZMGNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c16-9-3-4-11(17)10(8-9)14(22)20-6-1-2-12(20)13(21)19-15-18-5-7-23-15/h3-5,7-8,12H,1-2,6H2,(H,18,19,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 398.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51935113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).