N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide

C21H21FN2OS — CID 43944830

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2OS/c1-5-8-24-18-7-6-16(22)11-19(18)26-21(24)23-20(25)12-17-14(3)9-13(2)10-15(17)4/h5-7,9-11H,1,8,12H2,2-4H3/b23-21-
InChIKeyLXECZIXHXIFHRK-LNVKXUELSA-N
MW368.48 g/mol
LogP4.62
Rot. Bonds4

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 43944830) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID43944830
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(F)ccc21
InChIInChI=1S/C21H21FN2OS/c1-5-8-24-18-7-6-16(22)11-19(18)26-21(24)23-20(25)12-17-14(3)9-13(2)10-15(17)4/h5-7,9-11H,1,8,12H2,2-4H3/b23-21-
InChIKeyLXECZIXHXIFHRK-LNVKXUELSA-N
XLogP4.62
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343067
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 41019387
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4997663
3-cyclopentyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43942835
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952412
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
CID 43980291
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide (CID 43944830) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is LXECZIXHXIFHRK-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-5-8-24-18-7-6-16(22)11-19(18)26-21(24)23-20(25)12-17-14(3)9-13(2)10-15(17)4/h5-7,9-11H,1,8,12H2,2-4H3/b23-21-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 368.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 43944830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).