[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C17H23F3N2O6S — CID 69081443

IUPAC[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C17H23F3N2O6S/c1-5-7-26-10-9-13(29-14(21-9)22(4)15(23)24)28-12(11(10)27-8-6-2)16(3,25)17(18,19)20/h5-6,9-13,25H,1-2,7-8H2,3-4H3,(H,23,24)/t9-,10-,11+,12+,13-,16+/m1/s1
InChIKeyIIJJOVWHFWSRTD-NJYWPQHFSA-N
MW440.44 g/mol
LogP2.25
Rot. Bonds7

About [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 69081443) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID69081443
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C
InChIInChI=1S/C17H23F3N2O6S/c1-5-7-26-10-9-13(29-14(21-9)22(4)15(23)24)28-12(11(10)27-8-6-2)16(3,25)17(18,19)20/h5-6,9-13,25H,1-2,7-8H2,3-4H3,(H,23,24)/t9-,10-,11+,12+,13-,16+/m1/s1
InChIKeyIIJJOVWHFWSRTD-NJYWPQHFSA-N
XLogP2.25
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
CID 69280780
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
CID 69280782
tert-butyl (3aR,5S,6S,7R,7aR)-6,7-bis(allyloxy)-5-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-2-yl(methyl)carbamate
CID 86701119
[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
CID 89315676
tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
CID 89315809
tert-butyl N-[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(2-hydroxyethyl)-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
CID 89315810
tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 89893533
[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 90010682
[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
CID 90010880
[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 90257660
tert-butyl N-[(3aR,5R,6R,7R,7aR)-6,7-bis(prop-2-enoxy)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 90269307
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 118131720

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 69081443) is [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is C=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@H]([C@](C)(O)C(F)(F)F)[C@H]1OCC=C.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is IIJJOVWHFWSRTD-NJYWPQHFSA-N. The full InChI is InChI=1S/C17H23F3N2O6S/c1-5-7-26-10-9-13(29-14(21-9)22(4)15(23)24)28-12(11(10)27-8-6-2)16(3,25)17(18,19)20/h5-6,9-13,25H,1-2,7-8H2,3-4H3,(H,23,24)/t9-,10-,11+,12+,13-,16+/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 440.44 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 69081443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).