5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid

C11H12FNO2S — CID 148527884

IUPAC5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)N1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C11H12FNO2S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)16-13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyMPRPIHOQNDTNJE-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.76
Rot. Bonds2

About 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid

5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid (PubChem CID 148527884) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
PubChem CID148527884
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
SMILESCC(C)N1Cc2cc(F)c(C(=O)O)cc2S1
InChIInChI=1S/C11H12FNO2S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)16-13/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyMPRPIHOQNDTNJE-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
1,1,3-Trioxo-2-(propan-2-yl)-2,3-dihydro-1lambda6,2-benzothiazole-6-carboxylic acid
CID 28259896
2-Cyclopropyl-1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazole-6-carboxylic acid
CID 28259900
2-Ethyl-1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazole-6-carboxylic acid
CID 28881485
4-[[Cyclohexyl-(4-fluorophenyl)sulfanylamino]methyl]benzoic acid
CID 145559267
5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223511
5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223512
ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
CID 146223515
5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223522
ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
CID 146223563
ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
CID 146223566
2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223596

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid (CID 148527884) is 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid is CC(C)N1Cc2cc(F)c(C(=O)O)cc2S1.
What is the InChIKey of 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is MPRPIHOQNDTNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-6(2)13-5-7-3-9(12)8(11(14)15)4-10(7)16-13/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid?
5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 148527884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).