N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide

C16H15FN4OS — CID 16952412

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(F)ccc21
InChIInChI=1S/C16H15FN4OS/c1-4-7-21-13-6-5-11(17)9-14(13)23-16(21)18-15(22)12-8-10(2)20(3)19-12/h4-6,8-9H,1,7H2,2-3H3/b18-16-
InChIKeyJXRGFDJEHNEJFI-VLGSPTGOSA-N
MW330.39 g/mol
LogP2.81
Rot. Bonds3

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 16952412) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
PubChem CID16952412
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(F)ccc21
InChIInChI=1S/C16H15FN4OS/c1-4-7-21-13-6-5-11(17)9-14(13)23-16(21)18-15(22)12-8-10(2)20(3)19-12/h4-6,8-9H,1,7H2,2-3H3/b18-16-
InChIKeyJXRGFDJEHNEJFI-VLGSPTGOSA-N
XLogP2.81
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazole-3-carboxamide
CID 16952466
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 43944830
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4997663
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952446
ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16952397
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952488
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 4671212
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952498
2-chloro-4-fluoro-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943525

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide (CID 16952412) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide is C=CCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is JXRGFDJEHNEJFI-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-4-7-21-13-6-5-11(17)9-14(13)23-16(21)18-15(22)12-8-10(2)20(3)19-12/h4-6,8-9H,1,7H2,2-3H3/b18-16-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 16952412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).