[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate

C17H19ClIN3O4S2 — CID 156530061

IUPAC[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C(CI)CCN)n2)=NO1
InChIInChI=1S/C17H19ClIN3O4S2/c1-28(23,24)26-14-4-2-3-11(18)16(14)15-7-12(22-25-15)13-9-27-17(21-13)10(8-19)5-6-20/h2-4,9-10,15H,5-8,20H2,1H3
InChIKeySZUOOQKLLPTNCG-UHFFFAOYSA-N
MW555.85 g/mol
LogP3.87
Rot. Bonds8

About [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate

[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate (PubChem CID 156530061) has the molecular formula C17H19ClIN3O4S2 and a molecular weight of 555.85 g/mol. Its IUPAC name is [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
PubChem CID156530061
Molecular FormulaC17H19ClIN3O4S2
Molecular Weight555.85 g/mol
Exact Mass554.96
IUPAC Name[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C(CI)CCN)n2)=NO1
InChIInChI=1S/C17H19ClIN3O4S2/c1-28(23,24)26-14-4-2-3-11(18)16(14)15-7-12(22-25-15)13-9-27-17(21-13)10(8-19)5-6-20/h2-4,9-10,15H,5-8,20H2,1H3
InChIKeySZUOOQKLLPTNCG-UHFFFAOYSA-N
XLogP3.87
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?
The IUPAC name of [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate (CID 156530061) is [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate.
What is the SMILES notation for [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?
The canonical SMILES for [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(Cl)c1C1CC(c2csc(C(CI)CCN)n2)=NO1.
What is the InChIKey of [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?
The InChIKey is SZUOOQKLLPTNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN3O4S2/c1-28(23,24)26-14-4-2-3-11(18)16(14)15-7-12(22-25-15)13-9-27-17(21-13)10(8-19)5-6-20/h2-4,9-10,15H,5-8,20H2,1H3.
What are the key properties of [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate?
[2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate has a molecular weight of 555.85 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(4-amino-1-iodobutan-2-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3-chlorophenyl] methanesulfonate is sourced from PubChem (CID 156530061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).