cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C17H13FN2OS — CID 164620816

IUPACcis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3ccccc3)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C17H13FN2OS/c18-13-9-12(13)16(21)20-17-19-14-7-6-11(8-15(14)22-17)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,19,20,21)/t12-,13+/m1/s1
InChIKeyDOOSFWZUITZGFV-OLZOCXBDSA-N
MW312.37 g/mol
LogP4.26
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 164620816) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID164620816
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Namecis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3ccccc3)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C17H13FN2OS/c18-13-9-12(13)16(21)20-17-19-14-7-6-11(8-15(14)22-17)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,19,20,21)/t12-,13+/m1/s1
InChIKeyDOOSFWZUITZGFV-OLZOCXBDSA-N
XLogP4.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
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
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
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-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468853
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-(7-methyl-2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504676
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)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 164620816) is cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3ccccc3)cc2s1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is DOOSFWZUITZGFV-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-13-9-12(13)16(21)20-17-19-14-7-6-11(8-15(14)22-17)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H,19,20,21)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 164620816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).