2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C17H15FN4OS — CID 43945875

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cccc(F)c21
InChIInChI=1S/C17H15FN4OS/c1-4-8-21-16-13(18)6-5-7-14(16)24-17(21)19-15(23)10-22-12(3)9-11(2)20-22/h1,5-7,9H,8,10H2,2-3H3/b19-17-
InChIKeyIWQGFLUSDAOKNH-ZPHPHTNESA-N
MW342.40 g/mol
LogP2.42
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43945875) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43945875
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cccc(F)c21
InChIInChI=1S/C17H15FN4OS/c1-4-8-21-16-13(18)6-5-7-14(16)24-17(21)19-15(23)10-22-12(3)9-11(2)20-22/h1,5-7,9H,8,10H2,2-3H3/b19-17-
InChIKeyIWQGFLUSDAOKNH-ZPHPHTNESA-N
XLogP2.42
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)acetamide
CID 40700323
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenoxy)acetamide
CID 43945349
methyl 4-[(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5139423
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)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937296
methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 5096233
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 51193400
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940916
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937621
(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40654884

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43945875) is 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cn2nc(C)cc2C)sc2cccc(F)c21.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is IWQGFLUSDAOKNH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-4-8-21-16-13(18)6-5-7-14(16)24-17(21)19-15(23)10-22-12(3)9-11(2)20-22/h1,5-7,9H,8,10H2,2-3H3/b19-17-.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 342.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43945875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).