(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate

C15H15F2NO2S — CID 69180259

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
SMILESCC(CCCCOC(=O)c1nsc2ccccc12)=C(F)F
InChIInChI=1S/C15H15F2NO2S/c1-10(14(16)17)6-4-5-9-20-15(19)13-11-7-2-3-8-12(11)21-18-13/h2-3,7-8H,4-6,9H2,1H3
InChIKeyKXJWLYOHIZKIGL-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.79
Rot. Bonds6

About (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate

(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate (PubChem CID 69180259) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
PubChem CID69180259
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
SMILESCC(CCCCOC(=O)c1nsc2ccccc12)=C(F)F
InChIInChI=1S/C15H15F2NO2S/c1-10(14(16)17)6-4-5-9-20-15(19)13-11-7-2-3-8-12(11)21-18-13/h2-3,7-8H,4-6,9H2,1H3
InChIKeyKXJWLYOHIZKIGL-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,6-difluoro-5-methylhex-5-enyl) 1-methylindole-3-carboxylate
CID 23020206
(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
CID 19793829
(4,4-difluoro-3-methylbut-3-enyl) 1-benzothiophene-2-carboxylate
CID 69182537
(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
CID 69180848
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
CID 23020148
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 69183108
2-(1,2-benzothiazol-3-yl)propan-2-yl acetate
CID 174428236
ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
CID 66702634
4-(1,2-benzothiazole-3-carbonyl)-N-(3-ethoxypropyl)piperazine-1-carboxamide
CID 46358838
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
4-(1,2-benzothiazol-3-yl)butanoic acid
CID 22012272
3-methylbutyl 1H-indazole-3-carboxylate
CID 46638341

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate (CID 69180259) is (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate is CC(CCCCOC(=O)c1nsc2ccccc12)=C(F)F.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate?
The InChIKey is KXJWLYOHIZKIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-10(14(16)17)6-4-5-9-20-15(19)13-11-7-2-3-8-12(11)21-18-13/h2-3,7-8H,4-6,9H2,1H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate?
(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 69180259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).