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

C15H15FN2OS — CID 43945088

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
SMILESC#CCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21
InChIInChI=1S/C15H15FN2OS/c1-4-7-18-12-6-5-11(16)9-13(12)20-15(18)17-14(19)8-10(2)3/h1,5-6,9-10H,7-8H2,2-3H3/b17-15-
InChIKeyBIHVSENNVHCASE-ICFOKQHNSA-N
MW290.36 g/mol
LogP2.95
Rot. Bonds3

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

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide (PubChem CID 43945088) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
PubChem CID43945088
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
SMILESC#CCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21
InChIInChI=1S/C15H15FN2OS/c1-4-7-18-12-6-5-11(16)9-13(12)20-15(18)17-14(19)8-10(2)3/h1,5-6,9-10H,7-8H2,2-3H3/b17-15-
InChIKeyBIHVSENNVHCASE-ICFOKQHNSA-N
XLogP2.95
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945472
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methylbutanamide
CID 43937452
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340062
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(3-methylphenoxy)acetamide
CID 43945110
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 4581047
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087281
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849013
2,4-difluoro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43945183
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 16949398

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide (CID 43945088) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide is C#CCn1/c(=N/C(=O)CC(C)C)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide?
The InChIKey is BIHVSENNVHCASE-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-4-7-18-12-6-5-11(16)9-13(12)20-15(18)17-14(19)8-10(2)3/h1,5-6,9-10H,7-8H2,2-3H3/b17-15-.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide has a molecular weight of 290.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide is sourced from PubChem (CID 43945088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).