N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C16H11BrFN3OS — CID 138504663

IUPACN-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnccc3Br)cc2s1)C1CC1F
InChIInChI=1S/C16H11BrFN3OS/c17-11-3-4-19-7-10(11)8-1-2-13-14(5-8)23-16(20-13)21-15(22)9-6-12(9)18/h1-5,7,9,12H,6H2,(H,20,21,22)
InChIKeySQAYIXHDDPGMEM-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.42
Rot. Bonds3

About N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 138504663) has the molecular formula C16H11BrFN3OS and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID138504663
Molecular FormulaC16H11BrFN3OS
Molecular Weight392.25 g/mol
Exact Mass390.98
IUPAC NameN-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnccc3Br)cc2s1)C1CC1F
InChIInChI=1S/C16H11BrFN3OS/c17-11-3-4-19-7-10(11)8-1-2-13-14(5-8)23-16(20-13)21-15(22)9-6-12(9)18/h1-5,7,9,12H,6H2,(H,20,21,22)
InChIKeySQAYIXHDDPGMEM-UHFFFAOYSA-N
XLogP4.42
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468853
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937
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
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-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
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-(4-methyl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]cyclopropane-1-carboxamide
CID 138504770
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 138504663) is N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnccc3Br)cc2s1)C1CC1F.
What is the InChIKey of N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SQAYIXHDDPGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3OS/c17-11-3-4-19-7-10(11)8-1-2-13-14(5-8)23-16(20-13)21-15(22)9-6-12(9)18/h1-5,7,9,12H,6H2,(H,20,21,22).
What are the key properties of N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 392.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 138504663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).