2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide

C25H20BrN3O2S — CID 10481302

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide
SMILESS=C=Nc1cccc(C[n+]2ccc(-c3cnc(-c4ccc5c(c4)CCCO5)o3)cc2)c1.[Br-]
InChIInChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1
InChIKeyZLHULGGTEHEJGJ-UHFFFAOYSA-M
MW506.43 g/mol
LogP2.41
Rot. Bonds5

About 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide

2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide (PubChem CID 10481302) has the molecular formula C25H20BrN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide
PubChem CID10481302
Molecular FormulaC25H20BrN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.05
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide
SMILESS=C=Nc1cccc(C[n+]2ccc(-c3cnc(-c4ccc5c(c4)CCCO5)o3)cc2)c1.[Br-]
InChIInChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1
InChIKeyZLHULGGTEHEJGJ-UHFFFAOYSA-M
XLogP2.41
TPSA51.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide (CID 10481302) is 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide is S=C=Nc1cccc(C[n+]2ccc(-c3cnc(-c4ccc5c(c4)CCCO5)o3)cc2)c1.[Br-].
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide?
The InChIKey is ZLHULGGTEHEJGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide?
2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide has a molecular weight of 506.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole bromide is sourced from PubChem (CID 10481302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).