N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline

C26H25N2S+ — CID 45488776

IUPACN-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)sc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H25N2S/c1-3-28-24(19-20-27(2)23-17-11-6-12-18-23)29-26(22-15-9-5-10-16-22)25(28)21-13-7-4-8-14-21/h4-20H,3H2,1-2H3/q+1
InChIKeyCXXCZEAHAXQOTH-UHFFFAOYSA-N
MW397.57 g/mol
LogP6.50
Rot. Bonds6

About N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline

N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline (PubChem CID 45488776) has the molecular formula C26H25N2S+ and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline
PubChem CID45488776
Molecular FormulaC26H25N2S+
Molecular Weight397.57 g/mol
Exact Mass397.17
IUPAC NameN-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)sc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H25N2S/c1-3-28-24(19-20-27(2)23-17-11-6-12-18-23)29-26(22-15-9-5-10-16-22)25(28)21-13-7-4-8-14-21/h4-20H,3H2,1-2H3/q+1
InChIKeyCXXCZEAHAXQOTH-UHFFFAOYSA-N
XLogP6.50
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', '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-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The IUPAC name of N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline (CID 45488776) is N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline.
What is the SMILES notation for N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The canonical SMILES for N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline is CC[n+]1c(/C=C/N(C)c2ccccc2)sc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The InChIKey is CXXCZEAHAXQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S/c1-3-28-24(19-20-27(2)23-17-11-6-12-18-23)29-26(22-15-9-5-10-16-22)25(28)21-13-7-4-8-14-21/h4-20H,3H2,1-2H3/q+1.
What are the key properties of N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline?
N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline has a molecular weight of 397.57 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline is sourced from PubChem (CID 45488776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).