1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H8BrClN2O3S2 — CID 168712576

IUPAC1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc2ncsc2c1Br
InChIInChI=1S/C11H8BrClN2O3S2/c12-10-8(2-1-7-11(10)19-5-14-7)15-4-6(3-9(15)16)20(13,17)18/h1-2,5-6H,3-4H2
InChIKeyFBTHAUCEXAOUPK-UHFFFAOYSA-N
MW395.69 g/mol
LogP2.73
Rot. Bonds2

About 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712576) has the molecular formula C11H8BrClN2O3S2 and a molecular weight of 395.69 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712576
Molecular FormulaC11H8BrClN2O3S2
Molecular Weight395.69 g/mol
Exact Mass393.88
IUPAC Name1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc2ncsc2c1Br
InChIInChI=1S/C11H8BrClN2O3S2/c12-10-8(2-1-7-11(10)19-5-14-7)15-4-6(3-9(15)16)20(13,17)18/h1-2,5-6H,3-4H2
InChIKeyFBTHAUCEXAOUPK-UHFFFAOYSA-N
XLogP2.73
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505735
S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668408
1-(6-bromo-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712539
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
1-(4-bromo-2-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712530
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712545
5-oxo-1-pyrimidin-2-ylpyrrolidine-3-sulfonyl chloride
CID 168712980
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712655
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712576) is 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ccc2ncsc2c1Br.
What is the InChIKey of 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is FBTHAUCEXAOUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O3S2/c12-10-8(2-1-7-11(10)19-5-14-7)15-4-6(3-9(15)16)20(13,17)18/h1-2,5-6H,3-4H2.
What are the key properties of 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 395.69 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).