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

C17H10BrFN2OS — CID 5093286

IUPAC3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(F)ccc21
InChIInChI=1S/C17H10BrFN2OS/c1-2-8-21-14-7-6-13(19)10-15(14)23-17(21)20-16(22)11-4-3-5-12(18)9-11/h1,3-7,9-10H,8H2/b20-17-
InChIKeyQWLSRJOYEXVRLL-JZJYNLBNSA-N
MW389.25 g/mol
LogP3.98
Rot. Bonds2

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

3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5093286) has the molecular formula C17H10BrFN2OS and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID5093286
Molecular FormulaC17H10BrFN2OS
Molecular Weight389.25 g/mol
Exact Mass387.97
IUPAC Name3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(F)ccc21
InChIInChI=1S/C17H10BrFN2OS/c1-2-8-21-14-7-6-13(19)10-15(14)23-17(21)20-16(22)11-4-3-5-12(18)9-11/h1,3-7,9-10H,8H2/b20-17-
InChIKeyQWLSRJOYEXVRLL-JZJYNLBNSA-N
XLogP3.98
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.98
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-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
CID 4195163
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-chlorobenzamide
CID 4195054
3-bromo-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885767
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40951945
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5093286) is 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(F)ccc21.
What is the InChIKey of 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is QWLSRJOYEXVRLL-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H10BrFN2OS/c1-2-8-21-14-7-6-13(19)10-15(14)23-17(21)20-16(22)11-4-3-5-12(18)9-11/h1,3-7,9-10H,8H2/b20-17-.
What are the key properties of 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 389.25 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5093286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).