N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline

C22H20N3S+ — CID 4963180

IUPACN,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2cc[n+]3c(-c4ccccc4)csc3n2)cc1
InChIInChI=1S/C22H20N3S/c1-24(2)20-12-9-17(10-13-20)8-11-19-14-15-25-21(16-26-22(25)23-19)18-6-4-3-5-7-18/h3-16H,1-2H3/q+1
InChIKeyOZVGXMPNXAXUOB-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.79
Rot. Bonds4

About N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline

N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline (PubChem CID 4963180) has the molecular formula C22H20N3S+ and a molecular weight of 358.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline
PubChem CID4963180
Molecular FormulaC22H20N3S+
Molecular Weight358.49 g/mol
Exact Mass358.14
IUPAC NameN,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=Cc2cc[n+]3c(-c4ccccc4)csc3n2)cc1
InChIInChI=1S/C22H20N3S/c1-24(2)20-12-9-17(10-13-20)8-11-19-14-15-25-21(16-26-22(25)23-19)18-6-4-3-5-7-18/h3-16H,1-2H3/q+1
InChIKeyOZVGXMPNXAXUOB-UHFFFAOYSA-N
XLogP4.79
TPSA20.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline (CID 4963180) is N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline is CN(C)c1ccc(C=Cc2cc[n+]3c(-c4ccccc4)csc3n2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline?
The InChIKey is OZVGXMPNXAXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3S/c1-24(2)20-12-9-17(10-13-20)8-11-19-14-15-25-21(16-26-22(25)23-19)18-6-4-3-5-7-18/h3-16H,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline has a molecular weight of 358.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-yl)ethenyl]aniline is sourced from PubChem (CID 4963180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).