(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol

C21H27N5O5S — CID 144539063

IUPAC(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C3(CC3n3cc(COc4cccc(C(C)O)c4)nn3)O[C@@H]2S1
InChIInChI=1S/C21H27N5O5S/c1-3-22-20-23-16-17(28)18(29)21(31-19(16)32-20)8-15(21)26-9-13(24-25-26)10-30-14-6-4-5-12(7-14)11(2)27/h4-7,9,11,15-19,27-29H,3,8,10H2,1-2H3,(H,22,23)/t11?,15?,16-,17-,18+,19-,21?/m1/s1
InChIKeyIVFQGMNIWCOXNE-SFMURURWSA-N
MW461.54 g/mol
LogP0.75
Rot. Bonds6

About (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol

(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol (PubChem CID 144539063) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol
PubChem CID144539063
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol
SMILESCC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C3(CC3n3cc(COc4cccc(C(C)O)c4)nn3)O[C@@H]2S1
InChIInChI=1S/C21H27N5O5S/c1-3-22-20-23-16-17(28)18(29)21(31-19(16)32-20)8-15(21)26-9-13(24-25-26)10-30-14-6-4-5-12(7-14)11(2)27/h4-7,9,11,15-19,27-29H,3,8,10H2,1-2H3,(H,22,23)/t11?,15?,16-,17-,18+,19-,21?/m1/s1
InChIKeyIVFQGMNIWCOXNE-SFMURURWSA-N
XLogP0.75
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol?
The IUPAC name of (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol (CID 144539063) is (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol.
What is the SMILES notation for (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol?
The canonical SMILES for (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol is CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)C3(CC3n3cc(COc4cccc(C(C)O)c4)nn3)O[C@@H]2S1.
What is the InChIKey of (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol?
The InChIKey is IVFQGMNIWCOXNE-SFMURURWSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-3-22-20-23-16-17(28)18(29)21(31-19(16)32-20)8-15(21)26-9-13(24-25-26)10-30-14-6-4-5-12(7-14)11(2)27/h4-7,9,11,15-19,27-29H,3,8,10H2,1-2H3,(H,22,23)/t11?,15?,16-,17-,18+,19-,21?/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol?
(3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol has a molecular weight of 461.54 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-2-ethylimino-2'-[4-[[3-(1-hydroxyethyl)phenoxy]methyl]triazol-1-yl]spiro[3a,6,7,7a-tetrahydro-1H-pyrano[3,2-d][1,3]thiazole-5,1'-cyclopropane]-6,7-diol is sourced from PubChem (CID 144539063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).