cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C19H14FN3OS — CID 138504677

IUPACcis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccc(C#N)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H14FN3OS/c1-10-2-3-11(9-21)6-13(10)12-4-5-16-17(7-12)25-19(22-16)23-18(24)14-8-15(14)20/h2-7,14-15H,8H2,1H3,(H,22,23,24)/t14-,15+/m1/s1
InChIKeyNQGODUNKIPTMRT-CABCVRRESA-N
MW351.41 g/mol
LogP4.44
Rot. Bonds3

About cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 138504677) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID138504677
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Namecis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1ccc(C#N)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H14FN3OS/c1-10-2-3-11(9-21)6-13(10)12-4-5-16-17(7-12)25-19(22-16)23-18(24)14-8-15(14)20/h2-7,14-15H,8H2,1H3,(H,22,23,24)/t14-,15+/m1/s1
InChIKeyNQGODUNKIPTMRT-CABCVRRESA-N
XLogP4.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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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-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
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
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
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
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
2-fluoro-N-[6-(7-methyl-2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504796

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 138504677) is cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is Cc1ccc(C#N)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is NQGODUNKIPTMRT-CABCVRRESA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-10-2-3-11(9-21)6-13(10)12-4-5-16-17(7-12)25-19(22-16)23-18(24)14-8-15(14)20/h2-7,14-15H,8H2,1H3,(H,22,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 138504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).