5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C18H22BrN5O4S — CID 137072953

IUPAC5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(Cn3cc(COc4cccc(Br)c4)nn3)C(O)C2O)S1
InChIInChI=1S/C18H22BrN5O4S/c1-2-20-18-21-14-16(26)15(25)13(28-17(14)29-18)8-24-7-11(22-23-24)9-27-12-5-3-4-10(19)6-12/h3-7,13-17,25-26H,2,8-9H2,1H3,(H,20,21)
InChIKeyLWIWCNCIRVIKGK-UHFFFAOYSA-N
MW484.38 g/mol
LogP1.15
Rot. Bonds6

About 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137072953) has the molecular formula C18H22BrN5O4S and a molecular weight of 484.38 g/mol. Its IUPAC name is 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137072953
Molecular FormulaC18H22BrN5O4S
Molecular Weight484.38 g/mol
Exact Mass483.06
IUPAC Name5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(Cn3cc(COc4cccc(Br)c4)nn3)C(O)C2O)S1
InChIInChI=1S/C18H22BrN5O4S/c1-2-20-18-21-14-16(26)15(25)13(28-17(14)29-18)8-24-7-11(22-23-24)9-27-12-5-3-4-10(19)6-12/h3-7,13-17,25-26H,2,8-9H2,1H3,(H,20,21)
InChIKeyLWIWCNCIRVIKGK-UHFFFAOYSA-N
XLogP1.15
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137072953) is 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/NC2C(OC(Cn3cc(COc4cccc(Br)c4)nn3)C(O)C2O)S1.
What is the InChIKey of 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LWIWCNCIRVIKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O4S/c1-2-20-18-21-14-16(26)15(25)13(28-17(14)29-18)8-24-7-11(22-23-24)9-27-12-5-3-4-10(19)6-12/h3-7,13-17,25-26H,2,8-9H2,1H3,(H,20,21).
What are the key properties of 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 484.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-bromophenoxy)methyl]triazol-1-yl]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137072953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).