methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate

C16H20FNO2S — CID 175901202

IUPACmethyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
SMILESCCCCCC(C)c1nc2c(F)cc(C(=O)OC)cc2s1
InChIInChI=1S/C16H20FNO2S/c1-4-5-6-7-10(2)15-18-14-12(17)8-11(16(19)20-3)9-13(14)21-15/h8-10H,4-7H2,1-3H3
InChIKeyVCNHSWLZGFLMEF-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.91
Rot. Bonds6

About methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate

methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate (PubChem CID 175901202) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
PubChem CID175901202
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Namemethyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate
SMILESCCCCCC(C)c1nc2c(F)cc(C(=O)OC)cc2s1
InChIInChI=1S/C16H20FNO2S/c1-4-5-6-7-10(2)15-18-14-12(17)8-11(16(19)20-3)9-13(14)21-15/h8-10H,4-7H2,1-3H3
InChIKeyVCNHSWLZGFLMEF-UHFFFAOYSA-N
XLogP4.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.91
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

methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 139405053
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
dichloro-(6-ethoxycarbonyl-4-fluoro-1,3-benzothiazol-2-yl)sulfanium
CID 134852120
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902
4-fluoro-2-(methylamino)-1,3-benzothiazole-6-carboxylic acid
CID 139407028
2-ethyl-4-fluoro-1,3-benzothiazole-6-carboxamide
CID 145100828
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
dimethyl 5-[2-[[(2R)-heptan-2-yl]amino]-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 8886137
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate (CID 175901202) is methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate is CCCCCC(C)c1nc2c(F)cc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate?
The InChIKey is VCNHSWLZGFLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c1-4-5-6-7-10(2)15-18-14-12(17)8-11(16(19)20-3)9-13(14)21-15/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate?
methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-heptan-2-yl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 175901202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).