N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

C19H17FN2O2S — CID 138504798

IUPACN-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1ccc2nc(NC(=O)C3CC3CO)sc2c1
InChIInChI=1S/C19H17FN2O2S/c1-10-3-2-4-14(20)17(10)11-5-6-15-16(8-11)25-19(21-15)22-18(24)13-7-12(13)9-23/h2-6,8,12-13,23H,7,9H2,1H3,(H,21,22,24)
InChIKeyOKVMXHZCFNEBFK-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.98
Rot. Bonds4

About N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide

N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 138504798) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID138504798
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC NameN-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1cccc(F)c1-c1ccc2nc(NC(=O)C3CC3CO)sc2c1
InChIInChI=1S/C19H17FN2O2S/c1-10-3-2-4-14(20)17(10)11-5-6-15-16(8-11)25-19(21-15)22-18(24)13-7-12(13)9-23/h2-6,8,12-13,23H,7,9H2,1H3,(H,21,22,24)
InChIKeyOKVMXHZCFNEBFK-UHFFFAOYSA-N
XLogP3.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
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
2-fluoro-N-[6-(5-methyl-2-oxo-1,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504624
N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 174431024
N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504646
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
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937
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 N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 138504798) is N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is Cc1cccc(F)c1-c1ccc2nc(NC(=O)C3CC3CO)sc2c1.
What is the InChIKey of N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is OKVMXHZCFNEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-10-3-2-4-14(20)17(10)11-5-6-15-16(8-11)25-19(21-15)22-18(24)13-7-12(13)9-23/h2-6,8,12-13,23H,7,9H2,1H3,(H,21,22,24).
What are the key properties of N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138504798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).