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

C17H16N3OS+ — CID 780954

IUPAC3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium
SMILESCOc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1
InChIInChI=1S/C17H16N3OS/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/q+1
InChIKeyXFSROYLEZWLPAP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.83
Rot. Bonds2

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

3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium (PubChem CID 780954) has the molecular formula C17H16N3OS+ and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium
PubChem CID780954
Molecular FormulaC17H16N3OS+
Molecular Weight310.40 g/mol
Exact Mass310.10
IUPAC Name3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium
SMILESCOc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1
InChIInChI=1S/C17H16N3OS/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/q+1
InChIKeyXFSROYLEZWLPAP-UHFFFAOYSA-N
XLogP2.83
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.83
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?
The IUPAC name of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium (CID 780954) is 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium is COc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium?
The InChIKey is XFSROYLEZWLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3OS/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/q+1.
What are the key properties of 3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium?
3-(4-methoxyphenyl)-10-methyl-2H-[1,3,4]thiadiazino[3,2-a]benzimidazol-10-ium has a molecular weight of 310.40 g/mol, XLogP of 2.83, 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 is sourced from PubChem (CID 780954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).