[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate

C16H20N2O5S — CID 71062971

IUPAC[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
SMILESCN(C)C1=N[C@H]2C(OC(CO)C(OC(=O)c3ccccc3)C2O)S1
InChIInChI=1S/C16H20N2O5S/c1-18(2)16-17-11-12(20)13(10(8-19)22-15(11)24-16)23-14(21)9-6-4-3-5-7-9/h3-7,10-13,15,19-20H,8H2,1-2H3/t10?,11-,12?,13?,15?/m1/s1
InChIKeyPWRKNSIDVBLTBG-VJYUNANBSA-N
MW352.41 g/mol
LogP0.32
Rot. Bonds3

About [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate

[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate (PubChem CID 71062971) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate.

Molecular Properties

Compound Name[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
PubChem CID71062971
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
SMILESCN(C)C1=N[C@H]2C(OC(CO)C(OC(=O)c3ccccc3)C2O)S1
InChIInChI=1S/C16H20N2O5S/c1-18(2)16-17-11-12(20)13(10(8-19)22-15(11)24-16)23-14(21)9-6-4-3-5-7-9/h3-7,10-13,15,19-20H,8H2,1-2H3/t10?,11-,12?,13?,15?/m1/s1
InChIKeyPWRKNSIDVBLTBG-VJYUNANBSA-N
XLogP0.32
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate 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 (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate
CID 71152556
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 129224248
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828

Frequently Asked Questions

What is the IUPAC name of [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The IUPAC name of [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate (CID 71062971) is [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate.
What is the SMILES notation for [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The canonical SMILES for [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate is CN(C)C1=N[C@H]2C(OC(CO)C(OC(=O)c3ccccc3)C2O)S1.
What is the InChIKey of [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
The InChIKey is PWRKNSIDVBLTBG-VJYUNANBSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-18(2)16-17-11-12(20)13(10(8-19)22-15(11)24-16)23-14(21)9-6-4-3-5-7-9/h3-7,10-13,15,19-20H,8H2,1-2H3/t10?,11-,12?,13?,15?/m1/s1.
What are the key properties of [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate?
[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate has a molecular weight of 352.41 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate is sourced from PubChem (CID 71062971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).