(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C18H21F3N2O3S — CID 76683752

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](/C(=C/Cc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H21F3N2O3S/c1-23(2)17-22-12-13(24)14(25)15(26-16(12)27-17)11(18(19,20)21)9-8-10-6-4-3-5-7-10/h3-7,9,12-16,24-25H,8H2,1-2H3/b11-9-/t12-,13-,14+,15-,16-/m1/s1
InChIKeyVMFWQJMGEJBVPI-WYOABKTPSA-N
MW402.44 g/mol
LogP2.20
Rot. Bonds3

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 76683752) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID76683752
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](/C(=C/Cc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C18H21F3N2O3S/c1-23(2)17-22-12-13(24)14(25)15(26-16(12)27-17)11(18(19,20)21)9-8-10-6-4-3-5-7-10/h3-7,9,12-16,24-25H,8H2,1-2H3/b11-9-/t12-,13-,14+,15-,16-/m1/s1
InChIKeyVMFWQJMGEJBVPI-WYOABKTPSA-N
XLogP2.20
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 76683752) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](/C(=C/Cc3ccccc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is VMFWQJMGEJBVPI-WYOABKTPSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c1-23(2)17-22-12-13(24)14(25)15(26-16(12)27-17)11(18(19,20)21)9-8-10-6-4-3-5-7-10/h3-7,9,12-16,24-25H,8H2,1-2H3/b11-9-/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 402.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-[(Z)-1,1,1-trifluoro-4-phenylbut-2-en-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 76683752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).