(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

C16H18BrN3OS2 — CID 141078147

IUPAC(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNc2cccc(Br)c2)N1CCSc1nccs1
InChIInChI=1S/C16H18BrN3OS2/c17-12-2-1-3-13(10-12)19-11-14-4-5-15(21)20(14)7-9-23-16-18-6-8-22-16/h1-3,6,8,10,14,19H,4-5,7,9,11H2/t14-/m1/s1
InChIKeySWISVRIBYWYDQY-CQSZACIVSA-N
MW412.38 g/mol
LogP4.10
Rot. Bonds7

About (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 141078147) has the molecular formula C16H18BrN3OS2 and a molecular weight of 412.38 g/mol. Its IUPAC name is (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID141078147
Molecular FormulaC16H18BrN3OS2
Molecular Weight412.38 g/mol
Exact Mass411.01
IUPAC Name(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](CNc2cccc(Br)c2)N1CCSc1nccs1
InChIInChI=1S/C16H18BrN3OS2/c17-12-2-1-3-13(10-12)19-11-14-4-5-15(21)20(14)7-9-23-16-18-6-8-22-16/h1-3,6,8,10,14,19H,4-5,7,9,11H2/t14-/m1/s1
InChIKeySWISVRIBYWYDQY-CQSZACIVSA-N
XLogP4.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one (CID 141078147) is (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is O=C1CC[C@H](CNc2cccc(Br)c2)N1CCSc1nccs1.
What is the InChIKey of (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is SWISVRIBYWYDQY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18BrN3OS2/c17-12-2-1-3-13(10-12)19-11-14-4-5-15(21)20(14)7-9-23-16-18-6-8-22-16/h1-3,6,8,10,14,19H,4-5,7,9,11H2/t14-/m1/s1.
What are the key properties of (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 412.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-bromoanilino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 141078147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).