4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium

C18H24NO3S+ — CID 67827157

IUPAC4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium
SMILESCCOC(COc1ccccc1/C=C\c1csc[n+]1C)OCC
InChIInChI=1S/C18H24NO3S/c1-4-20-18(21-5-2)12-22-17-9-7-6-8-15(17)10-11-16-13-23-14-19(16)3/h6-11,13-14,18H,4-5,12H2,1-3H3/q+1/b11-10-
InChIKeyVVEMKQITXPZGAC-KHPPLWFESA-N
MW334.46 g/mol
LogP3.52
Rot. Bonds9

About 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium

4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium (PubChem CID 67827157) has the molecular formula C18H24NO3S+ and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium
PubChem CID67827157
Molecular FormulaC18H24NO3S+
Molecular Weight334.46 g/mol
Exact Mass334.15
IUPAC Name4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium
SMILESCCOC(COc1ccccc1/C=C\c1csc[n+]1C)OCC
InChIInChI=1S/C18H24NO3S/c1-4-20-18(21-5-2)12-22-17-9-7-6-8-15(17)10-11-16-13-23-14-19(16)3/h6-11,13-14,18H,4-5,12H2,1-3H3/q+1/b11-10-
InChIKeyVVEMKQITXPZGAC-KHPPLWFESA-N
XLogP3.52
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethoxy)-2-iodobenzene
CID 63630107
1-(2,2-diethoxyethoxy)-2-(trifluoromethyl)benzene
CID 63628931
1-tert-butyl-2-(2,2-diethoxyethoxy)benzene
CID 13416777
2-[2-(2,2-diethoxyethoxy)phenyl]ethanol
CID 58168566
2-(2,2-diethoxyethoxy)-5-ethylbenzaldehyde
CID 10849382
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
CID 114459538
2-(2,2-diethoxyethoxy)-5-methoxybenzaldehyde
CID 59603127
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
4-(2-ethoxyphenyl)but-3-en-1-amine
CID 76997332
triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
CID 20838079
1,2-diethoxy-3-(2-phenylethenyl)benzene
CID 67865300
2-[2-(2-phenylethenyl)phenoxy]ethanol
CID 70576558

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium?
The IUPAC name of 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium (CID 67827157) is 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium is CCOC(COc1ccccc1/C=C\c1csc[n+]1C)OCC.
What is the InChIKey of 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium?
The InChIKey is VVEMKQITXPZGAC-KHPPLWFESA-N. The full InChI is InChI=1S/C18H24NO3S/c1-4-20-18(21-5-2)12-22-17-9-7-6-8-15(17)10-11-16-13-23-14-19(16)3/h6-11,13-14,18H,4-5,12H2,1-3H3/q+1/b11-10-.
What are the key properties of 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium?
4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium has a molecular weight of 334.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[2-(2,2-diethoxyethoxy)phenyl]ethenyl]-3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 67827157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).