3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid

C17H15F2N2O3S+ — CID 123897874

IUPAC3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid
SMILESCc1csc(C2=[N+](C(=O)c3cc(CF)cc(C(=O)O)c3)CC(F)C2)n1
InChIInChI=1S/C17H14F2N2O3S/c1-9-8-25-15(20-9)14-5-13(19)7-21(14)16(22)11-2-10(6-18)3-12(4-11)17(23)24/h2-4,8,13H,5-7H2,1H3/p+1
InChIKeyVIWLDAUOACHNIC-UHFFFAOYSA-O
MW365.38 g/mol
LogP3.00
Rot. Bonds4

About 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid

3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid (PubChem CID 123897874) has the molecular formula C17H15F2N2O3S+ and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid
PubChem CID123897874
Molecular FormulaC17H15F2N2O3S+
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid
SMILESCc1csc(C2=[N+](C(=O)c3cc(CF)cc(C(=O)O)c3)CC(F)C2)n1
InChIInChI=1S/C17H14F2N2O3S/c1-9-8-25-15(20-9)14-5-13(19)7-21(14)16(22)11-2-10(6-18)3-12(4-11)17(23)24/h2-4,8,13H,5-7H2,1H3/p+1
InChIKeyVIWLDAUOACHNIC-UHFFFAOYSA-O
XLogP3.00
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
3-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152252
3-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152299
3-[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152301
3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 2776495
N,N-diethyl-3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzamide
CID 46943505
N,N-diethyl-3-[2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-thiazol-4-yl]benzamide
CID 49778726
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
CID 49778754
3-[2-[1-(3,4-difluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]-N,N-diethylbenzamide
CID 49790363
3-(2-Phenyl-1,3-thiazol-4-yl)benzoic acid
CID 63152025
3-(4-p-Tolylthiazol-2-yl)benzoic acid
CID 40165873
3-[({[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]acetyl}amino)methyl]benzoic acid
CID 45491996

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid?
The IUPAC name of 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid (CID 123897874) is 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid?
The canonical SMILES for 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid is Cc1csc(C2=[N+](C(=O)c3cc(CF)cc(C(=O)O)c3)CC(F)C2)n1.
What is the InChIKey of 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid?
The InChIKey is VIWLDAUOACHNIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14F2N2O3S/c1-9-8-25-15(20-9)14-5-13(19)7-21(14)16(22)11-2-10(6-18)3-12(4-11)17(23)24/h2-4,8,13H,5-7H2,1H3/p+1.
What are the key properties of 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid?
3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid has a molecular weight of 365.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid is sourced from PubChem (CID 123897874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).