N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C18H14ClFN2OS — CID 138504650

IUPACN-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1-c1ccc2nc(NC(=O)C3CC3F)sc2c1
InChIInChI=1S/C18H14ClFN2OS/c1-9-11(3-2-4-13(9)19)10-5-6-15-16(7-10)24-18(21-15)22-17(23)12-8-14(12)20/h2-7,12,14H,8H2,1H3,(H,21,22,23)
InChIKeyMDLAARMERPZKMW-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.22
Rot. Bonds3

About N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 138504650) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID138504650
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC NameN-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1-c1ccc2nc(NC(=O)C3CC3F)sc2c1
InChIInChI=1S/C18H14ClFN2OS/c1-9-11(3-2-4-13(9)19)10-5-6-15-16(7-10)24-18(21-15)22-17(23)12-8-14(12)20/h2-7,12,14H,8H2,1H3,(H,21,22,23)
InChIKeyMDLAARMERPZKMW-UHFFFAOYSA-N
XLogP5.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813
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
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
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
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-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 138504650) is N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is Cc1c(Cl)cccc1-c1ccc2nc(NC(=O)C3CC3F)sc2c1.
What is the InChIKey of N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is MDLAARMERPZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-9-11(3-2-4-13(9)19)10-5-6-15-16(7-10)24-18(21-15)22-17(23)12-8-14(12)20/h2-7,12,14H,8H2,1H3,(H,21,22,23).
What are the key properties of N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 360.84 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 138504650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).