methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate

C9H6FNO2S2 — CID 172758679

IUPACmethyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2[nH]c(=S)sc2c1
InChIInChI=1S/C9H6FNO2S2/c1-13-8(12)4-2-5(10)7-6(3-4)15-9(14)11-7/h2-3H,1H3,(H,11,14)
InChIKeyHAXAUWBMCOKQBF-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.88
Rot. Bonds1

About methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate

methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate (PubChem CID 172758679) has the molecular formula C9H6FNO2S2 and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate
PubChem CID172758679
Molecular FormulaC9H6FNO2S2
Molecular Weight243.28 g/mol
Exact Mass242.98
IUPAC Namemethyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(F)c2[nH]c(=S)sc2c1
InChIInChI=1S/C9H6FNO2S2/c1-13-8(12)4-2-5(10)7-6(3-4)15-9(14)11-7/h2-3H,1H3,(H,11,14)
InChIKeyHAXAUWBMCOKQBF-UHFFFAOYSA-N
XLogP2.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 2-ethenyl-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 139405053
methyl 3,5-difluorobenzoate
CID 2775360
methane;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate;methyl 2-bromo-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 165009883
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 4-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoate
CID 82161685
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 4-amino-3-fluorobenzoate;methyl 2-amino-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 161113745
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 7-fluoro-1-oxo-2,3-dihydroisoindole-5-carboxylate
CID 169494928

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate (CID 172758679) is methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(F)c2[nH]c(=S)sc2c1.
What is the InChIKey of methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate?
The InChIKey is HAXAUWBMCOKQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S2/c1-13-8(12)4-2-5(10)7-6(3-4)15-9(14)11-7/h2-3H,1H3,(H,11,14).
What are the key properties of methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate?
methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-sulfanylidene-3H-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 172758679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).