3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol

C16H14NOS2+ — CID 11426544

IUPAC3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol
SMILESCOc1ccc(-[n+]2csc(S)c2-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS2/c1-18-14-9-7-13(8-10-14)17-11-20-16(19)15(17)12-5-3-2-4-6-12/h2-11H,1H3/p+1
InChIKeyHSWACARJXAIFOK-UHFFFAOYSA-O
MW300.43 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol

3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol (PubChem CID 11426544) has the molecular formula C16H14NOS2+ and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol
PubChem CID11426544
Molecular FormulaC16H14NOS2+
Molecular Weight300.43 g/mol
Exact Mass300.05
IUPAC Name3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol
SMILESCOc1ccc(-[n+]2csc(S)c2-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS2/c1-18-14-9-7-13(8-10-14)17-11-20-16(19)15(17)12-5-3-2-4-6-12/h2-11H,1H3/p+1
InChIKeyHSWACARJXAIFOK-UHFFFAOYSA-O
XLogP3.99
TPSA13.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-methoxyphenyl)-4,5-diphenylimidazol-1-ium
CID 102390739
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
CID 172685187
CID 172685187
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
CID 177453116
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
acetylene;anisole
CID 86033716
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol?
The IUPAC name of 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol (CID 11426544) is 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol?
The canonical SMILES for 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol is COc1ccc(-[n+]2csc(S)c2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol?
The InChIKey is HSWACARJXAIFOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NOS2/c1-18-14-9-7-13(8-10-14)17-11-20-16(19)15(17)12-5-3-2-4-6-12/h2-11H,1H3/p+1.
What are the key properties of 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol?
3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol has a molecular weight of 300.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol is sourced from PubChem (CID 11426544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).