N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide

C19H15FN2O2S — CID 43945349

IUPACN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccccc2C)sc2cccc(F)c21
InChIInChI=1S/C19H15FN2O2S/c1-3-11-22-18-14(20)8-6-10-16(18)25-19(22)21-17(23)12-24-15-9-5-4-7-13(15)2/h1,4-10H,11-12H2,2H3/b21-19-
InChIKeyKFHOPXKADWBWKX-VZCXRCSSSA-N
MW354.41 g/mol
LogP3.29
Rot. Bonds4

About N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide (PubChem CID 43945349) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
PubChem CID43945349
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC NameN-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccccc2C)sc2cccc(F)c21
InChIInChI=1S/C19H15FN2O2S/c1-3-11-22-18-14(20)8-6-10-16(18)25-19(22)21-17(23)12-24-15-9-5-4-7-13(15)2/h1,4-10H,11-12H2,2H3/b21-19-
InChIKeyKFHOPXKADWBWKX-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-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
2-(2-fluorophenoxy)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943015
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)acetamide
CID 40700323
2-benzylsulfanyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523518
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43945366
2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945875
methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
ethyl 2-[4,6-difluoro-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940690
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43945863
2-(2,4-dichlorophenoxy)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)acetamide
CID 40885607
2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40885965

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide (CID 43945349) is N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide is C#CCn1/c(=N/C(=O)COc2ccccc2C)sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide?
The InChIKey is KFHOPXKADWBWKX-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-3-11-22-18-14(20)8-6-10-16(18)25-19(22)21-17(23)12-24-15-9-5-4-7-13(15)2/h1,4-10H,11-12H2,2H3/b21-19-.
What are the key properties of N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide?
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-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-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 43945349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).