methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate

C16H16FNO2S — CID 118559952

IUPACmethyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCc2ncsc2C1
InChIInChI=1S/C16H16FNO2S/c1-10-11(4-3-5-12(10)17)16(15(19)20-2)7-6-13-14(8-16)21-9-18-13/h3-5,9H,6-8H2,1-2H3
InChIKeySPZNQPIJUUURHA-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.19
Rot. Bonds2

About methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate

methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate (PubChem CID 118559952) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate
PubChem CID118559952
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCc2ncsc2C1
InChIInChI=1S/C16H16FNO2S/c1-10-11(4-3-5-12(10)17)16(15(19)20-2)7-6-13-14(8-16)21-9-18-13/h3-5,9H,6-8H2,1-2H3
InChIKeySPZNQPIJUUURHA-UHFFFAOYSA-N
XLogP3.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate (CID 118559952) is methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate is COC(=O)C1(c2cccc(F)c2C)CCc2ncsc2C1.
What is the InChIKey of methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate?
The InChIKey is SPZNQPIJUUURHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-10-11(4-3-5-12(10)17)16(15(19)20-2)7-6-13-14(8-16)21-9-18-13/h3-5,9H,6-8H2,1-2H3.
What are the key properties of methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate?
methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-fluoro-2-methylphenyl)-5,7-dihydro-4H-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 118559952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).