1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one

C12H16Br2N2OS — CID 168503616

IUPAC1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1nc(N2CC(CBr)CC2=O)sc1Br
InChIInChI=1S/C12H16Br2N2OS/c1-12(2,3)9-10(14)18-11(15-9)16-6-7(5-13)4-8(16)17/h7H,4-6H2,1-3H3
InChIKeyXJWODSRRWZQWOQ-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.95
Rot. Bonds2

About 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one

1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168503616) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168503616
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1nc(N2CC(CBr)CC2=O)sc1Br
InChIInChI=1S/C12H16Br2N2OS/c1-12(2,3)9-10(14)18-11(15-9)16-6-7(5-13)4-8(16)17/h7H,4-6H2,1-3H3
InChIKeyXJWODSRRWZQWOQ-UHFFFAOYSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168504313
4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504168
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
4-(bromomethyl)-1-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168506383
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
1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504219
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504642
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one (CID 168503616) is 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one is CC(C)(C)c1nc(N2CC(CBr)CC2=O)sc1Br.
What is the InChIKey of 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is XJWODSRRWZQWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-12(2,3)9-10(14)18-11(15-9)16-6-7(5-13)4-8(16)17/h7H,4-6H2,1-3H3.
What are the key properties of 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 396.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-tert-butyl-1,3-thiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168503616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).