cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide

C11H8BrFN2OS — CID 138504727

IUPACcis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C11H8BrFN2OS/c12-5-1-2-8-9(3-5)17-11(14-8)15-10(16)6-4-7(6)13/h1-3,6-7H,4H2,(H,14,15,16)/t6-,7+/m1/s1
InChIKeyCXHQXAJESRGECC-RQJHMYQMSA-N
MW315.17 g/mol
LogP3.36
Rot. Bonds2

About cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide (PubChem CID 138504727) has the molecular formula C11H8BrFN2OS and a molecular weight of 315.17 g/mol. Its IUPAC name is cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide
PubChem CID138504727
Molecular FormulaC11H8BrFN2OS
Molecular Weight315.17 g/mol
Exact Mass313.95
IUPAC Namecis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C11H8BrFN2OS/c12-5-1-2-8-9(3-5)17-11(14-8)15-10(16)6-4-7(6)13/h1-3,6-7H,4H2,(H,14,15,16)/t6-,7+/m1/s1
InChIKeyCXHQXAJESRGECC-RQJHMYQMSA-N
XLogP3.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide (CID 138504727) is cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide?
The InChIKey is CXHQXAJESRGECC-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H8BrFN2OS/c12-5-1-2-8-9(3-5)17-11(14-8)15-10(16)6-4-7(6)13/h1-3,6-7H,4H2,(H,14,15,16)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide has a molecular weight of 315.17 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 138504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).