3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium

C21H17F3NOS+ — CID 54497777

IUPAC3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=C2C=C(C)c3ccccc3O2)sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H17F3NOS/c1-3-25-17-11-14(21(22,23)24)8-9-19(17)27-20(25)12-15-10-13(2)16-6-4-5-7-18(16)26-15/h4-12H,3H2,1-2H3/q+1
InChIKeyYAIJOPYQKBOZLK-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.06
Rot. Bonds2

About 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium

3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium (PubChem CID 54497777) has the molecular formula C21H17F3NOS+ and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium
PubChem CID54497777
Molecular FormulaC21H17F3NOS+
Molecular Weight388.43 g/mol
Exact Mass388.10
IUPAC Name3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(C=C2C=C(C)c3ccccc3O2)sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H17F3NOS/c1-3-25-17-11-14(21(22,23)24)8-9-19(17)27-20(25)12-15-10-13(2)16-6-4-5-7-18(16)26-15/h4-12H,3H2,1-2H3/q+1
InChIKeyYAIJOPYQKBOZLK-UHFFFAOYSA-N
XLogP6.06
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
Benzothiazole, 6-methoxy-2,5-dimethyl-
CID 114285
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
5-Fluoro-2-(3-fluoro-4-methoxyphenyl)-1,3-benzothiazole
CID 11514632
5-Fluoro-2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole
CID 11651967
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
2-[1-(3-Phenoxypropyl)piperidin-4-yl]-1,3-benzothiazole
CID 17590403

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium (CID 54497777) is 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium is CC[n+]1c(C=C2C=C(C)c3ccccc3O2)sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium?
The InChIKey is YAIJOPYQKBOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3NOS/c1-3-25-17-11-14(21(22,23)24)8-9-19(17)27-20(25)12-15-10-13(2)16-6-4-5-7-18(16)26-15/h4-12H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium?
3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium has a molecular weight of 388.43 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-methylchromen-2-ylidene)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 54497777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).