[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H12BrN3O3S3 — CID 168683259

IUPAC[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1
InChIInChI=1S/C12H12BrN3O3S3/c13-8-1-2-20-11(8)9-5-21-12(15-9)16-4-7(3-10(16)17)6-22(14,18)19/h1-2,5,7H,3-4,6H2,(H2,14,18,19)
InChIKeyOSSIUXRSTMTIJG-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.28
Rot. Bonds4

About [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168683259) has the molecular formula C12H12BrN3O3S3 and a molecular weight of 422.35 g/mol. Its IUPAC name is [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168683259
Molecular FormulaC12H12BrN3O3S3
Molecular Weight422.35 g/mol
Exact Mass420.92
IUPAC Name[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1
InChIInChI=1S/C12H12BrN3O3S3/c13-8-1-2-20-11(8)9-5-21-12(15-9)16-4-7(3-10(16)17)6-22(14,18)19/h1-2,5,7H,3-4,6H2,(H2,14,18,19)
InChIKeyOSSIUXRSTMTIJG-UHFFFAOYSA-N
XLogP2.28
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683272
1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
CID 168502942
[1-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677780
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
[1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681534
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
[5-oxo-1-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677787
4-(sulfanylmethyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168672273
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682592
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168683259) is [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1.
What is the InChIKey of [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OSSIUXRSTMTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S3/c13-8-1-2-20-11(8)9-5-21-12(15-9)16-4-7(3-10(16)17)6-22(14,18)19/h1-2,5,7H,3-4,6H2,(H2,14,18,19).
What are the key properties of [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 422.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168683259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).