cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C19H15F4N3O4S — CID 158155404

IUPACcis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc[n+]([O-])cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN3O2S.C2HF3O2/c1-9-4-5-21(23)8-12(9)10-2-3-14-15(6-10)24-17(19-14)20-16(22)11-7-13(11)18;3-2(4,5)1(6)7/h2-6,8,11,13H,7H2,1H3,(H,19,20,22);(H,6,7)/t11-,13+;/m1./s1
InChIKeyPAKNISNIOLWCSP-YLAFAASESA-N
MW457.41 g/mol
LogP3.83
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158155404) has the molecular formula C19H15F4N3O4S and a molecular weight of 457.41 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158155404
Molecular FormulaC19H15F4N3O4S
Molecular Weight457.41 g/mol
Exact Mass457.07
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc[n+]([O-])cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN3O2S.C2HF3O2/c1-9-4-5-21(23)8-12(9)10-2-3-14-15(6-10)24-17(19-14)20-16(22)11-7-13(11)18;3-2(4,5)1(6)7/h2-6,8,11,13H,7H2,1H3,(H,19,20,22);(H,6,7)/t11-,13+;/m1./s1
InChIKeyPAKNISNIOLWCSP-YLAFAASESA-N
XLogP3.83
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504650
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468853
N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813
N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504663
2-fluoro-N-[6-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 158155404) is cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc[n+]([O-])cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAKNISNIOLWCSP-YLAFAASESA-N. The full InChI is InChI=1S/C17H14FN3O2S.C2HF3O2/c1-9-4-5-21(23)8-12(9)10-2-3-14-15(6-10)24-17(19-14)20-16(22)11-7-13(11)18;3-2(4,5)1(6)7/h2-6,8,11,13H,7H2,1H3,(H,19,20,22);(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158155404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).