4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

C21H21BrN2O3S — CID 122328997

IUPAC4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCSC3c3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C21H21BrN2O3S/c1-27-18-4-2-3-17(12-18)24-13-15(11-19(24)25)20(26)23-9-10-28-21(23)14-5-7-16(22)8-6-14/h2-8,12,15,21H,9-11,13H2,1H3
InChIKeyWWKLNDQAWUREDF-UHFFFAOYSA-N
MW461.38 g/mol
LogP4.08
Rot. Bonds4

About 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one

4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 122328997) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID122328997
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCSC3c3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C21H21BrN2O3S/c1-27-18-4-2-3-17(12-18)24-13-15(11-19(24)25)20(26)23-9-10-28-21(23)14-5-7-16(22)8-6-14/h2-8,12,15,21H,9-11,13H2,1H3
InChIKeyWWKLNDQAWUREDF-UHFFFAOYSA-N
XLogP4.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329174
1-(3-methoxyphenyl)-4-[2-(4-nitrophenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
CID 122329707
1-(4-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329175
1-(4-chlorophenyl)-4-[2-(4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]pyrrolidin-2-one
CID 122331394
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 46589862
(3S)-1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1101181

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 122328997) is 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCSC3c3ccc(Br)cc3)CC2=O)c1.
What is the InChIKey of 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is WWKLNDQAWUREDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-27-18-4-2-3-17(12-18)24-13-15(11-19(24)25)20(26)23-9-10-28-21(23)14-5-7-16(22)8-6-14/h2-8,12,15,21H,9-11,13H2,1H3.
What are the key properties of 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one?
4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 461.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 122328997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).