[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone

C18H17BrN2O3S — CID 126726864

IUPAC[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2CC3(CC3)OC[C@@]21c1nc(Br)cs1
InChIInChI=1S/C18H17BrN2O3S/c19-14-10-25-16(20-14)18-11-23-17(6-7-17)8-13(18)9-24-21(18)15(22)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2/t13-,18-/m0/s1
InChIKeyLJHBPQUWSDIAMF-UGSOOPFHSA-N
MW421.32 g/mol
LogP3.76
Rot. Bonds2

About [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone

[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone (PubChem CID 126726864) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone
PubChem CID126726864
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2CC3(CC3)OC[C@@]21c1nc(Br)cs1
InChIInChI=1S/C18H17BrN2O3S/c19-14-10-25-16(20-14)18-11-23-17(6-7-17)8-13(18)9-24-21(18)15(22)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2/t13-,18-/m0/s1
InChIKeyLJHBPQUWSDIAMF-UGSOOPFHSA-N
XLogP3.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone (CID 126726864) is [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone is O=C(c1ccccc1)N1OC[C@@H]2CC3(CC3)OC[C@@]21c1nc(Br)cs1.
What is the InChIKey of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone?
The InChIKey is LJHBPQUWSDIAMF-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-14-10-25-16(20-14)18-11-23-17(6-7-17)8-13(18)9-24-21(18)15(22)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2/t13-,18-/m0/s1.
What are the key properties of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone?
[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone has a molecular weight of 421.32 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)spiro[3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazole-5,1'-cyclopropane]-1-yl]-phenylmethanone is sourced from PubChem (CID 126726864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).