2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide

C23H18BrN3O2S — CID 10005362

IUPAC2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
SMILESCOc1ccc(-c2cnc(-c3cc[n+](Cc4ccc(N=C=S)cc4)cc3)o2)cc1.[Br-]
InChIInChI=1S/C23H18N3O2S.BrH/c1-27-21-8-4-18(5-9-21)22-14-24-23(28-22)19-10-12-26(13-11-19)15-17-2-6-20(7-3-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyDMAVLRVUKGJFEU-UHFFFAOYSA-M
MW480.39 g/mol
LogP2.09
Rot. Bonds6

About 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide

2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide (PubChem CID 10005362) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide.

Molecular Properties

Compound Name2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
PubChem CID10005362
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
SMILESCOc1ccc(-c2cnc(-c3cc[n+](Cc4ccc(N=C=S)cc4)cc3)o2)cc1.[Br-]
InChIInChI=1S/C23H18N3O2S.BrH/c1-27-21-8-4-18(5-9-21)22-14-24-23(28-22)19-10-12-26(13-11-19)15-17-2-6-20(7-3-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyDMAVLRVUKGJFEU-UHFFFAOYSA-M
XLogP2.09
TPSA51.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The IUPAC name of 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide (CID 10005362) is 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide.
What is the SMILES notation for 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The canonical SMILES for 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide is COc1ccc(-c2cnc(-c3cc[n+](Cc4ccc(N=C=S)cc4)cc3)o2)cc1.[Br-].
What is the InChIKey of 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
The InChIKey is DMAVLRVUKGJFEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18N3O2S.BrH/c1-27-21-8-4-18(5-9-21)22-14-24-23(28-22)19-10-12-26(13-11-19)15-17-2-6-20(7-3-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide?
2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide has a molecular weight of 480.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide is sourced from PubChem (CID 10005362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).