3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide

C17H16BrN3OS — CID 15740787

IUPAC3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
SMILESCOc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-]
InChIInChI=1S/C17H16N3OS.BrH/c1-19-15-5-3-4-6-16(15)20-17(19)22-11-14(18-20)12-7-9-13(21-2)10-8-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyIEWUBXKQIFCPGN-UHFFFAOYSA-M
MW390.31 g/mol
LogP-0.16
Rot. Bonds2

About 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide

3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide (PubChem CID 15740787) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
PubChem CID15740787
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide
SMILESCOc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-]
InChIInChI=1S/C17H16N3OS.BrH/c1-19-15-5-3-4-6-16(15)20-17(19)22-11-14(18-20)12-7-9-13(21-2)10-8-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyIEWUBXKQIFCPGN-UHFFFAOYSA-M
XLogP-0.16
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656c(1)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The IUPAC name of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide (CID 15740787) is 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The canonical SMILES for 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide is COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.[Br-].
What is the InChIKey of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
The InChIKey is IEWUBXKQIFCPGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N3OS.BrH/c1-19-15-5-3-4-6-16(15)20-17(19)22-11-14(18-20)12-7-9-13(21-2)10-8-12;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide?
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide has a molecular weight of 390.31 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium bromide is sourced from PubChem (CID 15740787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).