[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone

C18H17BrI2N2O3S — CID 126726862

IUPAC[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2CC(CI)(CI)OC[C@@]21c1nc(Br)cs1
InChIInChI=1S/C18H17BrI2N2O3S/c19-14-8-27-16(22-14)18-11-25-17(9-20,10-21)6-13(18)7-26-23(18)15(24)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-,18-/m0/s1
InChIKeyRQCHYMCQULVKLJ-UGSOOPFHSA-N
MW675.12 g/mol
LogP4.83
Rot. Bonds4

About [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone

[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone (PubChem CID 126726862) has the molecular formula C18H17BrI2N2O3S and a molecular weight of 675.12 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone
PubChem CID126726862
Molecular FormulaC18H17BrI2N2O3S
Molecular Weight675.12 g/mol
Exact Mass673.82
IUPAC Name[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1OC[C@@H]2CC(CI)(CI)OC[C@@]21c1nc(Br)cs1
InChIInChI=1S/C18H17BrI2N2O3S/c19-14-8-27-16(22-14)18-11-25-17(9-20,10-21)6-13(18)7-26-23(18)15(24)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-,18-/m0/s1
InChIKeyRQCHYMCQULVKLJ-UGSOOPFHSA-N
XLogP4.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.12
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone (CID 126726862) is [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone is O=C(c1ccccc1)N1OC[C@@H]2CC(CI)(CI)OC[C@@]21c1nc(Br)cs1.
What is the InChIKey of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone?
The InChIKey is RQCHYMCQULVKLJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17BrI2N2O3S/c19-14-8-27-16(22-14)18-11-25-17(9-20,10-21)6-13(18)7-26-23(18)15(24)12-4-2-1-3-5-12/h1-5,8,13H,6-7,9-11H2/t13-,18-/m0/s1.
What are the key properties of [(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone?
[(3aR,7aR)-7a-(4-bromo-1,3-thiazol-2-yl)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone has a molecular weight of 675.12 g/mol, XLogP of 4.83, 4 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)-5,5-bis(iodomethyl)-3,3a,4,7-tetrahydropyrano[3,4-c][1,2]oxazol-1-yl]-phenylmethanone is sourced from PubChem (CID 126726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).