N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide

C19H15FN2O2S — CID 43945110

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(F)ccc21
InChIInChI=1S/C19H15FN2O2S/c1-3-9-22-16-8-7-14(20)11-17(16)25-19(22)21-18(23)12-24-15-6-4-5-13(2)10-15/h1,4-8,10-11H,9,12H2,2H3/b21-19-
InChIKeyOEXSQRCDNIKWAH-VZCXRCSSSA-N
MW354.41 g/mol
LogP3.29
Rot. Bonds4

About N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide (PubChem CID 43945110) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide
PubChem CID43945110
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(F)ccc21
InChIInChI=1S/C19H15FN2O2S/c1-3-9-22-16-8-7-14(20)11-17(16)25-19(22)21-18(23)12-24-15-6-4-5-13(2)10-15/h1,4-8,10-11H,9,12H2,2H3/b21-19-
InChIKeyOEXSQRCDNIKWAH-VZCXRCSSSA-N
XLogP3.29
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
ethyl 2-[6-fluoro-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940419
ethyl 2-[2-(4-ethoxyphenoxy)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945012
2-(4-fluorophenoxy)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 43945562
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340062
2-(4-chlorophenoxy)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43984884
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087281
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4650559
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5121652

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide (CID 43945110) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide is C#CCn1/c(=N/C(=O)COc2cccc(C)c2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide?
The InChIKey is OEXSQRCDNIKWAH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-3-9-22-16-8-7-14(20)11-17(16)25-19(22)21-18(23)12-24-15-6-4-5-13(2)10-15/h1,4-8,10-11H,9,12H2,2H3/b21-19-.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide has a molecular weight of 354.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 43945110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).