1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one

C14H15N3OS2 — CID 168672258

IUPAC1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ccc(-c2csc(N3CC(CS)CC3=O)n2)cc1
InChIInChI=1S/C14H15N3OS2/c15-11-3-1-10(2-4-11)12-8-20-14(16-12)17-6-9(7-19)5-13(17)18/h1-4,8-9,19H,5-7,15H2
InChIKeyBNCYXHRFVZKHBI-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.67
Rot. Bonds3

About 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672258) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672258
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESNc1ccc(-c2csc(N3CC(CS)CC3=O)n2)cc1
InChIInChI=1S/C14H15N3OS2/c15-11-3-1-10(2-4-11)12-8-20-14(16-12)17-6-9(7-19)5-13(17)18/h1-4,8-9,19H,5-7,15H2
InChIKeyBNCYXHRFVZKHBI-UHFFFAOYSA-N
XLogP2.67
TPSA59.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
4-(sulfanylmethyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168672273
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
[5-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683272
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672258) is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one is Nc1ccc(-c2csc(N3CC(CS)CC3=O)n2)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is BNCYXHRFVZKHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c15-11-3-1-10(2-4-11)12-8-20-14(16-12)17-6-9(7-19)5-13(17)18/h1-4,8-9,19H,5-7,15H2.
What are the key properties of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 305.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).