(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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Related Compounds

(5R)-5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078127
(5R)-5-(2,5-dihydropyrrol-1-ylmethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078095
(5R)-5-(pyridin-2-yloxymethyl)-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078078
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287965
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287746
2-[2-[(5R)-2-oxo-5-[(4-pentylanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410086
2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411200
butyl 2-[2-[(2R)-2-[(3,5-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 59752137
2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921

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).