(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile

C15H12BrN2S+ — CID 818446

IUPAC(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)[n+]2c1SC[C@@H]2CBr
InChIInChI=1S/C15H12BrN2S/c16-8-13-10-19-15-12(9-17)6-7-14(18(13)15)11-4-2-1-3-5-11/h1-7,13H,8,10H2/q+1/t13-/m0/s1
InChIKeyWIUBFJIBDXVVTE-ZDUSSCGKSA-N
MW332.25 g/mol
LogP3.55
Rot. Bonds2

About (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile

(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile (PubChem CID 818446) has the molecular formula C15H12BrN2S+ and a molecular weight of 332.25 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
PubChem CID818446
Molecular FormulaC15H12BrN2S+
Molecular Weight332.25 g/mol
Exact Mass330.99
IUPAC Name(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)[n+]2c1SC[C@@H]2CBr
InChIInChI=1S/C15H12BrN2S/c16-8-13-10-19-15-12(9-17)6-7-14(18(13)15)11-4-2-1-3-5-11/h1-7,13H,8,10H2/q+1/t13-/m0/s1
InChIKeyWIUBFJIBDXVVTE-ZDUSSCGKSA-N
XLogP3.55
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile?
The IUPAC name of (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile (CID 818446) is (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile.
What is the SMILES notation for (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile?
The canonical SMILES for (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile is N#Cc1ccc(-c2ccccc2)[n+]2c1SC[C@@H]2CBr.
What is the InChIKey of (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile?
The InChIKey is WIUBFJIBDXVVTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12BrN2S/c16-8-13-10-19-15-12(9-17)6-7-14(18(13)15)11-4-2-1-3-5-11/h1-7,13H,8,10H2/q+1/t13-/m0/s1.
What are the key properties of (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile?
(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile has a molecular weight of 332.25 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile is sourced from PubChem (CID 818446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).