N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide

C16H21FN2O2S — CID 43937452

IUPACN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21
InChIInChI=1S/C16H21FN2O2S/c1-4-21-8-7-19-13-6-5-12(17)10-14(13)22-16(19)18-15(20)9-11(2)3/h5-6,10-11H,4,7-9H2,1-3H3/b18-16-
InChIKeyMSABLYPXFGXXSV-VLGSPTGOSA-N
MW324.42 g/mol
LogP3.35
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide (PubChem CID 43937452) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
PubChem CID43937452
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21
InChIInChI=1S/C16H21FN2O2S/c1-4-21-8-7-19-13-6-5-12(17)10-14(13)22-16(19)18-15(20)9-11(2)3/h5-6,10-11H,4,7-9H2,1-3H3/b18-16-
InChIKeyMSABLYPXFGXXSV-VLGSPTGOSA-N
XLogP3.35
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.35
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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 3446585
S-[2-[[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 4096504
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945088
4-benzoyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4671209
4-(dimethylamino)-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 4685853
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 4551079
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-2-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethoxy]acetamide
CID 4061370
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
CID 43937479
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4106625
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide (CID 43937452) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide is CCOCCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide?
The InChIKey is MSABLYPXFGXXSV-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-4-21-8-7-19-13-6-5-12(17)10-14(13)22-16(19)18-15(20)9-11(2)3/h5-6,10-11H,4,7-9H2,1-3H3/b18-16-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide?
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide has a molecular weight of 324.42 g/mol, XLogP of 3.35, 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)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide is sourced from PubChem (CID 43937452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).