1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one

C12H10Br2N2OS — CID 168505735

IUPAC1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc2ncsc2c1Br
InChIInChI=1S/C12H10Br2N2OS/c13-4-7-3-10(17)16(5-7)9-2-1-8-12(11(9)14)18-6-15-8/h1-2,6-7H,3-5H2
InChIKeyZIXXYGDTCYACKF-UHFFFAOYSA-N
MW390.10 g/mol
LogP3.81
Rot. Bonds2

About 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one

1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505735) has the molecular formula C12H10Br2N2OS and a molecular weight of 390.10 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505735
Molecular FormulaC12H10Br2N2OS
Molecular Weight390.10 g/mol
Exact Mass387.89
IUPAC Name1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc2ncsc2c1Br
InChIInChI=1S/C12H10Br2N2OS/c13-4-7-3-10(17)16(5-7)9-2-1-8-12(11(9)14)18-6-15-8/h1-2,6-7H,3-5H2
InChIKeyZIXXYGDTCYACKF-UHFFFAOYSA-N
XLogP3.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 53.81
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

S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668408
1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712576
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509059
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508876
1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504219
4-(bromomethyl)-1-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168506383
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505735) is 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc2ncsc2c1Br.
What is the InChIKey of 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is ZIXXYGDTCYACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2OS/c13-4-7-3-10(17)16(5-7)9-2-1-8-12(11(9)14)18-6-15-8/h1-2,6-7H,3-5H2.
What are the key properties of 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one?
1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 390.10 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).