N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide

C22H25FN2O2S — CID 41343045

IUPACN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cccc(F)c21
InChIInChI=1S/C22H25FN2O2S/c1-5-27-10-9-25-21-18(23)7-6-8-19(21)28-22(25)24-20(26)13-17-15(3)11-14(2)12-16(17)4/h6-8,11-12H,5,9-10,13H2,1-4H3/b24-22-
InChIKeyNBDZCHFRNVLRTA-GYHWCHFESA-N
MW400.52 g/mol
LogP4.47
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 41343045) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID41343045
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC NameN-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cccc(F)c21
InChIInChI=1S/C22H25FN2O2S/c1-5-27-10-9-25-21-18(23)7-6-8-19(21)28-22(25)24-20(26)13-17-15(3)11-14(2)12-16(17)4/h6-8,11-12H,5,9-10,13H2,1-4H3/b24-22-
InChIKeyNBDZCHFRNVLRTA-GYHWCHFESA-N
XLogP4.47
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenyl)acetamide
CID 16912464
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3,4-dimethylbenzamide
CID 4640222
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937621
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343011
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 5055627
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 4069887
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 3430387
(NZ)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937240
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide (CID 41343045) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2c(C)cc(C)cc2C)sc2cccc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is NBDZCHFRNVLRTA-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-5-27-10-9-25-21-18(23)7-6-8-19(21)28-22(25)24-20(26)13-17-15(3)11-14(2)12-16(17)4/h6-8,11-12H,5,9-10,13H2,1-4H3/b24-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide?
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 400.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 41343045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).